N-[2-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]-4-[[(Z)-C-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(methylideneamino)carbonimidoyl]-[2-(ethylamino)-2-oxoethyl]amino]-N-methylbenzamide

C46H51Cl2FN10O6 — CID 144926447

IUPACN-[2-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]-4-[[(Z)-C-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(methylideneamino)carbonimidoyl]-[2-(ethylamino)-2-oxoethyl]amino]-N-methylbenzamide
SMILESC=N/N=C(/c1cc(C(C)C)c(O)cc1O)N(CC(=O)NCC)c1ccc(C(=O)N(C)CC(=O)N2CCC(n3cc(-c4cnc(N)c(O[C@H](C)c5c(Cl)ccc(F)c5Cl)c4)cn3)CC2)cc1
InChIInChI=1S/C46H51Cl2FN10O6/c1-7-52-40(62)24-58(45(55-51-5)34-19-33(26(2)3)37(60)20-38(34)61)31-10-8-28(9-11-31)46(64)56(6)25-41(63)57-16-14-32(15-17-57)59-23-30(22-54-59)29-18-39(44(50)53-21-29)65-27(4)42-35(47)12-13-36(49)43(42)48/h8-13,18-23,26-27,32,60-61H,5,7,14-17,24-25H2,1-4,6H3,(H2,50,53)(H,52,62)/b55-45-/t27-/m1/s1
InChIKeyHOIBGRDJNMFUOD-ORBWETKISA-N
MW929.88 g/mol
LogP7.59
Rot. Bonds15

About N-[2-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]-4-[[(Z)-C-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(methylideneamino)carbonimidoyl]-[2-(ethylamino)-2-oxoethyl]amino]-N-methylbenzamide

N-[2-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]-4-[[(Z)-C-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(methylideneamino)carbonimidoyl]-[2-(ethylamino)-2-oxoethyl]amino]-N-methylbenzamide (PubChem CID 144926447) has the molecular formula C46H51Cl2FN10O6 and a molecular weight of 929.88 g/mol. Its IUPAC name is N-[2-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]-4-[[(Z)-C-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(methylideneamino)carbonimidoyl]-[2-(ethylamino)-2-oxoethyl]amino]-N-methylbenzamide.

Molecular Properties

Compound NameN-[2-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]-4-[[(Z)-C-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(methylideneamino)carbonimidoyl]-[2-(ethylamino)-2-oxoethyl]amino]-N-methylbenzamide
PubChem CID144926447
Molecular FormulaC46H51Cl2FN10O6
Molecular Weight929.88 g/mol
Exact Mass928.34
IUPAC NameN-[2-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]-4-[[(Z)-C-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(methylideneamino)carbonimidoyl]-[2-(ethylamino)-2-oxoethyl]amino]-N-methylbenzamide
SMILESC=N/N=C(/c1cc(C(C)C)c(O)cc1O)N(CC(=O)NCC)c1ccc(C(=O)N(C)CC(=O)N2CCC(n3cc(-c4cnc(N)c(O[C@H](C)c5c(Cl)ccc(F)c5Cl)c4)cn3)CC2)cc1
InChIInChI=1S/C46H51Cl2FN10O6/c1-7-52-40(62)24-58(45(55-51-5)34-19-33(26(2)3)37(60)20-38(34)61)31-10-8-28(9-11-31)46(64)56(6)25-41(63)57-16-14-32(15-17-57)59-23-30(22-54-59)29-18-39(44(50)53-21-29)65-27(4)42-35(47)12-13-36(49)43(42)48/h8-13,18-23,26-27,32,60-61H,5,7,14-17,24-25H2,1-4,6H3,(H2,50,53)(H,52,62)/b55-45-/t27-/m1/s1
InChIKeyHOIBGRDJNMFUOD-ORBWETKISA-N
XLogP7.59
TPSA204.10 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500929.88
LogP ≤ 57.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]-4-[[(Z)-C-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(methylideneamino)carbonimidoyl]-[2-(ethylamino)-2-oxoethyl]amino]-N-methylbenzamide?
The IUPAC name of N-[2-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]-4-[[(Z)-C-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(methylideneamino)carbonimidoyl]-[2-(ethylamino)-2-oxoethyl]amino]-N-methylbenzamide (CID 144926447) is N-[2-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]-4-[[(Z)-C-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(methylideneamino)carbonimidoyl]-[2-(ethylamino)-2-oxoethyl]amino]-N-methylbenzamide.
What is the SMILES notation for N-[2-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]-4-[[(Z)-C-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(methylideneamino)carbonimidoyl]-[2-(ethylamino)-2-oxoethyl]amino]-N-methylbenzamide?
The canonical SMILES for N-[2-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]-4-[[(Z)-C-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(methylideneamino)carbonimidoyl]-[2-(ethylamino)-2-oxoethyl]amino]-N-methylbenzamide is C=N/N=C(/c1cc(C(C)C)c(O)cc1O)N(CC(=O)NCC)c1ccc(C(=O)N(C)CC(=O)N2CCC(n3cc(-c4cnc(N)c(O[C@H](C)c5c(Cl)ccc(F)c5Cl)c4)cn3)CC2)cc1.
What is the InChIKey of N-[2-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]-4-[[(Z)-C-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(methylideneamino)carbonimidoyl]-[2-(ethylamino)-2-oxoethyl]amino]-N-methylbenzamide?
The InChIKey is HOIBGRDJNMFUOD-ORBWETKISA-N. The full InChI is InChI=1S/C46H51Cl2FN10O6/c1-7-52-40(62)24-58(45(55-51-5)34-19-33(26(2)3)37(60)20-38(34)61)31-10-8-28(9-11-31)46(64)56(6)25-41(63)57-16-14-32(15-17-57)59-23-30(22-54-59)29-18-39(44(50)53-21-29)65-27(4)42-35(47)12-13-36(49)43(42)48/h8-13,18-23,26-27,32,60-61H,5,7,14-17,24-25H2,1-4,6H3,(H2,50,53)(H,52,62)/b55-45-/t27-/m1/s1.
What are the key properties of N-[2-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]-4-[[(Z)-C-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(methylideneamino)carbonimidoyl]-[2-(ethylamino)-2-oxoethyl]amino]-N-methylbenzamide?
N-[2-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]-4-[[(Z)-C-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(methylideneamino)carbonimidoyl]-[2-(ethylamino)-2-oxoethyl]amino]-N-methylbenzamide has a molecular weight of 929.88 g/mol, XLogP of 7.59, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]-4-[[(Z)-C-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(methylideneamino)carbonimidoyl]-[2-(ethylamino)-2-oxoethyl]amino]-N-methylbenzamide is sourced from PubChem (CID 144926447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).