N-(4-chloro-3-formyl-2-pyridinyl)-1-methanimidoyl-5,6,7,8-tetrahydroindolizine-2-carboxamide;4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-(4-oxo-7,8,9,10-tetrahydropyridazino[4,5-a]indolizin-3-yl)pyridine-3-carbaldehyde;1-methyl-3-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one

C76H88BClN18O10 — CID 157397518

IUPACN-(4-chloro-3-formyl-2-pyridinyl)-1-methanimidoyl-5,6,7,8-tetrahydroindolizine-2-carboxamide;4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-(4-oxo-7,8,9,10-tetrahydropyridazino[4,5-a]indolizin-3-yl)pyridine-3-carbaldehyde;1-methyl-3-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one
SMILESC[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(-n4ncc5c6n(cc5c4=O)CCCC6)c3C=O)cn(C)c2=O)nc1.C[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(B3OC(C)(C)C(C)(C)O3)cn(C)c2=O)nc1.[H]/N=C/c1c(C(=O)Nc2nccc(Cl)c2C=O)cn2c1CCCC2
InChIInChI=1S/C35H37N9O4.C25H36BN5O4.C16H15ClN4O2/c1-22-16-41(25-20-48-21-25)11-12-43(22)24-6-7-32(37-14-24)39-30-13-23(17-40(2)35(30)47)26-8-9-36-33(29(26)19-45)44-34(46)28-18-42-10-4-3-5-31(42)27(28)15-38-44;1-17-13-30(20-15-33-16-20)9-10-31(17)19-7-8-22(27-12-19)28-21-11-18(14-29(6)23(21)32)26-34-24(2,3)25(4,5)35-26;17-13-4-5-19-15(12(13)9-22)20-16(23)11-8-21-6-2-1-3-14(21)10(11)7-18/h6-9,13-15,17-19,22,25H,3-5,10-12,16,20-21H2,1-2H3,(H,37,39);7-8,11-12,14,17,20H,9-10,13,15-16H2,1-6H3,(H,27,28);4-5,7-9,18H,1-3,6H2,(H,19,20,23)/b;;18-7+/t22-;17-;/m00./s1
InChIKeyBMTDAHUVUVPBPV-DHWVMKBPSA-N
MW1459.92 g/mol
LogP7.81
Rot. Bonds16

About N-(4-chloro-3-formyl-2-pyridinyl)-1-methanimidoyl-5,6,7,8-tetrahydroindolizine-2-carboxamide;4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-(4-oxo-7,8,9,10-tetrahydropyridazino[4,5-a]indolizin-3-yl)pyridine-3-carbaldehyde;1-methyl-3-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one

N-(4-chloro-3-formyl-2-pyridinyl)-1-methanimidoyl-5,6,7,8-tetrahydroindolizine-2-carboxamide;4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-(4-oxo-7,8,9,10-tetrahydropyridazino[4,5-a]indolizin-3-yl)pyridine-3-carbaldehyde;1-methyl-3-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one (PubChem CID 157397518) has the molecular formula C76H88BClN18O10 and a molecular weight of 1459.92 g/mol. Its IUPAC name is N-(4-chloro-3-formyl-2-pyridinyl)-1-methanimidoyl-5,6,7,8-tetrahydroindolizine-2-carboxamide;4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-(4-oxo-7,8,9,10-tetrahydropyridazino[4,5-a]indolizin-3-yl)pyridine-3-carbaldehyde;1-methyl-3-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one.

Molecular Properties

Compound NameN-(4-chloro-3-formyl-2-pyridinyl)-1-methanimidoyl-5,6,7,8-tetrahydroindolizine-2-carboxamide;4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-(4-oxo-7,8,9,10-tetrahydropyridazino[4,5-a]indolizin-3-yl)pyridine-3-carbaldehyde;1-methyl-3-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one
PubChem CID157397518
Molecular FormulaC76H88BClN18O10
Molecular Weight1459.92 g/mol
Exact Mass1458.67
IUPAC NameN-(4-chloro-3-formyl-2-pyridinyl)-1-methanimidoyl-5,6,7,8-tetrahydroindolizine-2-carboxamide;4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-(4-oxo-7,8,9,10-tetrahydropyridazino[4,5-a]indolizin-3-yl)pyridine-3-carbaldehyde;1-methyl-3-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one
SMILESC[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(-n4ncc5c6n(cc5c4=O)CCCC6)c3C=O)cn(C)c2=O)nc1.C[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(B3OC(C)(C)C(C)(C)O3)cn(C)c2=O)nc1.[H]/N=C/c1c(C(=O)Nc2nccc(Cl)c2C=O)cn2c1CCCC2
InChIInChI=1S/C35H37N9O4.C25H36BN5O4.C16H15ClN4O2/c1-22-16-41(25-20-48-21-25)11-12-43(22)24-6-7-32(37-14-24)39-30-13-23(17-40(2)35(30)47)26-8-9-36-33(29(26)19-45)44-34(46)28-18-42-10-4-3-5-31(42)27(28)15-38-44;1-17-13-30(20-15-33-16-20)9-10-31(17)19-7-8-22(27-12-19)28-21-11-18(14-29(6)23(21)32)26-34-24(2,3)25(4,5)35-26;17-13-4-5-19-15(12(13)9-22)20-16(23)11-8-21-6-2-1-3-14(21)10(11)7-18/h6-9,13-15,17-19,22,25H,3-5,10-12,16,20-21H2,1-2H3,(H,37,39);7-8,11-12,14,17,20H,9-10,13,15-16H2,1-6H3,(H,27,28);4-5,7-9,18H,1-3,6H2,(H,19,20,23)/b;;18-7+/t22-;17-;/m00./s1
InChIKeyBMTDAHUVUVPBPV-DHWVMKBPSA-N
XLogP7.81
TPSA301.34 Ų
H-Bond Donors4
H-Bond Acceptors27
Rotatable Bonds16
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001459.92
LogP ≤ 57.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-(4-chloro-3-formyl-2-pyridinyl)-1-methanimidoyl-5,6,7,8-tetrahydroindolizine-2-carboxamide;4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-(4-oxo-7,8,9,10-tetrahydropyridazino[4,5-a]indolizin-3-yl)pyridine-3-carbaldehyde;1-methyl-3-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-formyl-2-pyridinyl)-1-methanimidoyl-5,6,7,8-tetrahydroindolizine-2-carboxamide;4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-(4-oxo-7,8,9,10-tetrahydropyridazino[4,5-a]indolizin-3-yl)pyridine-3-carbaldehyde;1-methyl-3-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one?
The IUPAC name of N-(4-chloro-3-formyl-2-pyridinyl)-1-methanimidoyl-5,6,7,8-tetrahydroindolizine-2-carboxamide;4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-(4-oxo-7,8,9,10-tetrahydropyridazino[4,5-a]indolizin-3-yl)pyridine-3-carbaldehyde;1-methyl-3-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one (CID 157397518) is N-(4-chloro-3-formyl-2-pyridinyl)-1-methanimidoyl-5,6,7,8-tetrahydroindolizine-2-carboxamide;4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-(4-oxo-7,8,9,10-tetrahydropyridazino[4,5-a]indolizin-3-yl)pyridine-3-carbaldehyde;1-methyl-3-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one.
What is the SMILES notation for N-(4-chloro-3-formyl-2-pyridinyl)-1-methanimidoyl-5,6,7,8-tetrahydroindolizine-2-carboxamide;4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-(4-oxo-7,8,9,10-tetrahydropyridazino[4,5-a]indolizin-3-yl)pyridine-3-carbaldehyde;1-methyl-3-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one?
The canonical SMILES for N-(4-chloro-3-formyl-2-pyridinyl)-1-methanimidoyl-5,6,7,8-tetrahydroindolizine-2-carboxamide;4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-(4-oxo-7,8,9,10-tetrahydropyridazino[4,5-a]indolizin-3-yl)pyridine-3-carbaldehyde;1-methyl-3-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one is C[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(-n4ncc5c6n(cc5c4=O)CCCC6)c3C=O)cn(C)c2=O)nc1.C[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(B3OC(C)(C)C(C)(C)O3)cn(C)c2=O)nc1.[H]/N=C/c1c(C(=O)Nc2nccc(Cl)c2C=O)cn2c1CCCC2.
What is the InChIKey of N-(4-chloro-3-formyl-2-pyridinyl)-1-methanimidoyl-5,6,7,8-tetrahydroindolizine-2-carboxamide;4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-(4-oxo-7,8,9,10-tetrahydropyridazino[4,5-a]indolizin-3-yl)pyridine-3-carbaldehyde;1-methyl-3-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one?
The InChIKey is BMTDAHUVUVPBPV-DHWVMKBPSA-N. The full InChI is InChI=1S/C35H37N9O4.C25H36BN5O4.C16H15ClN4O2/c1-22-16-41(25-20-48-21-25)11-12-43(22)24-6-7-32(37-14-24)39-30-13-23(17-40(2)35(30)47)26-8-9-36-33(29(26)19-45)44-34(46)28-18-42-10-4-3-5-31(42)27(28)15-38-44;1-17-13-30(20-15-33-16-20)9-10-31(17)19-7-8-22(27-12-19)28-21-11-18(14-29(6)23(21)32)26-34-24(2,3)25(4,5)35-26;17-13-4-5-19-15(12(13)9-22)20-16(23)11-8-21-6-2-1-3-14(21)10(11)7-18/h6-9,13-15,17-19,22,25H,3-5,10-12,16,20-21H2,1-2H3,(H,37,39);7-8,11-12,14,17,20H,9-10,13,15-16H2,1-6H3,(H,27,28);4-5,7-9,18H,1-3,6H2,(H,19,20,23)/b;;18-7+/t22-;17-;/m00./s1.
What are the key properties of N-(4-chloro-3-formyl-2-pyridinyl)-1-methanimidoyl-5,6,7,8-tetrahydroindolizine-2-carboxamide;4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-(4-oxo-7,8,9,10-tetrahydropyridazino[4,5-a]indolizin-3-yl)pyridine-3-carbaldehyde;1-methyl-3-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one?
N-(4-chloro-3-formyl-2-pyridinyl)-1-methanimidoyl-5,6,7,8-tetrahydroindolizine-2-carboxamide;4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-(4-oxo-7,8,9,10-tetrahydropyridazino[4,5-a]indolizin-3-yl)pyridine-3-carbaldehyde;1-methyl-3-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one has a molecular weight of 1459.92 g/mol, XLogP of 7.81, 16 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-formyl-2-pyridinyl)-1-methanimidoyl-5,6,7,8-tetrahydroindolizine-2-carboxamide;4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-(4-oxo-7,8,9,10-tetrahydropyridazino[4,5-a]indolizin-3-yl)pyridine-3-carbaldehyde;1-methyl-3-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one is sourced from PubChem (CID 157397518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).