N-[3-chloro-6-[4-(cyclopropylmethyl)piperazin-1-yl]-2-fluoro-4-pyridinyl]-2-[4-(3-chloro-2-fluoro-5-formyl-4-hydroxyphenyl)-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-6-yl]acetamide

C31H29Cl2F2N7O4 — CID 170224431

IUPACN-[3-chloro-6-[4-(cyclopropylmethyl)piperazin-1-yl]-2-fluoro-4-pyridinyl]-2-[4-(3-chloro-2-fluoro-5-formyl-4-hydroxyphenyl)-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-6-yl]acetamide
SMILESO=Cc1cc(-c2cn(CC(=O)Nc3cc(N4CCN(CC5CC5)CC4)nc(F)c3Cl)c3nc4n(c(=O)c23)CCC4)c(F)c(Cl)c1O
InChIInChI=1S/C31H29Cl2F2N7O4/c32-25-20(11-22(37-29(25)35)40-8-6-39(7-9-40)12-16-3-4-16)36-23(44)14-41-13-19(18-10-17(15-43)28(45)26(33)27(18)34)24-30(41)38-21-2-1-5-42(21)31(24)46/h10-11,13,15-16,45H,1-9,12,14H2,(H,36,37,44)
InChIKeyHUNJRUGQPUKVHQ-UHFFFAOYSA-N
MW672.52 g/mol
LogP4.48
Rot. Bonds8

About N-[3-chloro-6-[4-(cyclopropylmethyl)piperazin-1-yl]-2-fluoro-4-pyridinyl]-2-[4-(3-chloro-2-fluoro-5-formyl-4-hydroxyphenyl)-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-6-yl]acetamide

N-[3-chloro-6-[4-(cyclopropylmethyl)piperazin-1-yl]-2-fluoro-4-pyridinyl]-2-[4-(3-chloro-2-fluoro-5-formyl-4-hydroxyphenyl)-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-6-yl]acetamide (PubChem CID 170224431) has the molecular formula C31H29Cl2F2N7O4 and a molecular weight of 672.52 g/mol. Its IUPAC name is N-[3-chloro-6-[4-(cyclopropylmethyl)piperazin-1-yl]-2-fluoro-4-pyridinyl]-2-[4-(3-chloro-2-fluoro-5-formyl-4-hydroxyphenyl)-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-6-yl]acetamide.

Molecular Properties

Compound NameN-[3-chloro-6-[4-(cyclopropylmethyl)piperazin-1-yl]-2-fluoro-4-pyridinyl]-2-[4-(3-chloro-2-fluoro-5-formyl-4-hydroxyphenyl)-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-6-yl]acetamide
PubChem CID170224431
Molecular FormulaC31H29Cl2F2N7O4
Molecular Weight672.52 g/mol
Exact Mass671.16
IUPAC NameN-[3-chloro-6-[4-(cyclopropylmethyl)piperazin-1-yl]-2-fluoro-4-pyridinyl]-2-[4-(3-chloro-2-fluoro-5-formyl-4-hydroxyphenyl)-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-6-yl]acetamide
SMILESO=Cc1cc(-c2cn(CC(=O)Nc3cc(N4CCN(CC5CC5)CC4)nc(F)c3Cl)c3nc4n(c(=O)c23)CCC4)c(F)c(Cl)c1O
InChIInChI=1S/C31H29Cl2F2N7O4/c32-25-20(11-22(37-29(25)35)40-8-6-39(7-9-40)12-16-3-4-16)36-23(44)14-41-13-19(18-10-17(15-43)28(45)26(33)27(18)34)24-30(41)38-21-2-1-5-42(21)31(24)46/h10-11,13,15-16,45H,1-9,12,14H2,(H,36,37,44)
InChIKeyHUNJRUGQPUKVHQ-UHFFFAOYSA-N
XLogP4.48
TPSA125.59 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.52
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze N-[3-chloro-6-[4-(cyclopropylmethyl)piperazin-1-yl]-2-fluoro-4-pyridinyl]-2-[4-(3-chloro-2-fluoro-5-formyl-4-hydroxyphenyl)-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-6-yl]acetamide with MolForge

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Related Compounds

N-[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]-2-[4-(3-chloro-2-fluoro-5-formyl-4-hydroxyphenyl)-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-6-yl]acetamide
CID 170224380
N-(3-chloro-2-fluoro-6-morpholin-4-yl-4-pyridinyl)-2-[4-(5-formyl-4-hydroxy-2,3-dimethoxyphenyl)-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-6-yl]acetamide
CID 170224554
N-[3-chloro-6-(2,4-dimethylpiperazin-1-yl)-2-fluoro-4-pyridinyl]-2-[4-(3-fluoro-5-formyl-4-hydroxyphenyl)-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-6-yl]acetamide
CID 170225687
N-[5-chloro-2-[4-[(1-methylcyclopropyl)methyl]piperazin-1-yl]-4-pyridinyl]-2-[4-(2,3-difluoro-5-formyl-4-hydroxyphenyl)-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-6-yl]acetamide
CID 170225405
5-[6-[2-[[3-chloro-6-(2,4-dimethylpiperazin-1-yl)-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]-3,4-difluoro-2-hydroxybenzamide
CID 172875307
3-chloro-4-fluoro-2-hydroxy-5-[6-[2-(methylamino)-2-oxoethyl]-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]benzamide
CID 170224385
7-[6-[2-[[3-chloro-2-fluoro-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-2-oxoethyl]-11-methyl-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]-4-hydroxy-1,3-benzodioxole-5-carboxamide
CID 170225334
3-chloro-5-[6-[2-[[3-chloro-2-fluoro-6-[4-(oxetan-3-yl)piperazin-1-yl]-1,2-dihydropyridin-4-yl]amino]-2-oxoethyl]-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]-4-fluoro-2-hydroxybenzamide
CID 170225067
5-[7-[2-[[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-2,3-dimethyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3,4-difluoro-2-hydroxybenzamide
CID 155222468
4-hydroxy-7-[2-oxo-6-(2-oxoethyl)-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]-1,3-benzodioxole-5-carbaldehyde
CID 170224623
5-[7-[2-[[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-2-methoxy-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3,4-difluoro-2-hydroxybenzamide
CID 139405747
3-[7-[2-[[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2,5-difluoro-6-hydroxybenzamide
CID 155222792

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-6-[4-(cyclopropylmethyl)piperazin-1-yl]-2-fluoro-4-pyridinyl]-2-[4-(3-chloro-2-fluoro-5-formyl-4-hydroxyphenyl)-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-6-yl]acetamide?
The IUPAC name of N-[3-chloro-6-[4-(cyclopropylmethyl)piperazin-1-yl]-2-fluoro-4-pyridinyl]-2-[4-(3-chloro-2-fluoro-5-formyl-4-hydroxyphenyl)-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-6-yl]acetamide (CID 170224431) is N-[3-chloro-6-[4-(cyclopropylmethyl)piperazin-1-yl]-2-fluoro-4-pyridinyl]-2-[4-(3-chloro-2-fluoro-5-formyl-4-hydroxyphenyl)-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-6-yl]acetamide.
What is the SMILES notation for N-[3-chloro-6-[4-(cyclopropylmethyl)piperazin-1-yl]-2-fluoro-4-pyridinyl]-2-[4-(3-chloro-2-fluoro-5-formyl-4-hydroxyphenyl)-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-6-yl]acetamide?
The canonical SMILES for N-[3-chloro-6-[4-(cyclopropylmethyl)piperazin-1-yl]-2-fluoro-4-pyridinyl]-2-[4-(3-chloro-2-fluoro-5-formyl-4-hydroxyphenyl)-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-6-yl]acetamide is O=Cc1cc(-c2cn(CC(=O)Nc3cc(N4CCN(CC5CC5)CC4)nc(F)c3Cl)c3nc4n(c(=O)c23)CCC4)c(F)c(Cl)c1O.
What is the InChIKey of N-[3-chloro-6-[4-(cyclopropylmethyl)piperazin-1-yl]-2-fluoro-4-pyridinyl]-2-[4-(3-chloro-2-fluoro-5-formyl-4-hydroxyphenyl)-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-6-yl]acetamide?
The InChIKey is HUNJRUGQPUKVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29Cl2F2N7O4/c32-25-20(11-22(37-29(25)35)40-8-6-39(7-9-40)12-16-3-4-16)36-23(44)14-41-13-19(18-10-17(15-43)28(45)26(33)27(18)34)24-30(41)38-21-2-1-5-42(21)31(24)46/h10-11,13,15-16,45H,1-9,12,14H2,(H,36,37,44).
What are the key properties of N-[3-chloro-6-[4-(cyclopropylmethyl)piperazin-1-yl]-2-fluoro-4-pyridinyl]-2-[4-(3-chloro-2-fluoro-5-formyl-4-hydroxyphenyl)-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-6-yl]acetamide?
N-[3-chloro-6-[4-(cyclopropylmethyl)piperazin-1-yl]-2-fluoro-4-pyridinyl]-2-[4-(3-chloro-2-fluoro-5-formyl-4-hydroxyphenyl)-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-6-yl]acetamide has a molecular weight of 672.52 g/mol, XLogP of 4.48, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-6-[4-(cyclopropylmethyl)piperazin-1-yl]-2-fluoro-4-pyridinyl]-2-[4-(3-chloro-2-fluoro-5-formyl-4-hydroxyphenyl)-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-6-yl]acetamide is sourced from PubChem (CID 170224431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).