3-chloro-5-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide

C21H19ClN4O3 — CID 144793652

IUPAC3-chloro-5-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide
SMILESCN(C=O)CC[C@@H](O)C#Cc1cccc(-c2cc3c(Cl)c[nH]c3c(C(N)=O)n2)c1
InChIInChI=1S/C21H19ClN4O3/c1-26(12-27)8-7-15(28)6-5-13-3-2-4-14(9-13)18-10-16-17(22)11-24-19(16)20(25-18)21(23)29/h2-4,9-12,15,24,28H,7-8H2,1H3,(H2,23,29)/t15-/m0/s1
InChIKeyCKXJZMHVROJTGZ-HNNXBMFYSA-N
MW410.86 g/mol
LogP2.17
Rot. Bonds6

About 3-chloro-5-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide

3-chloro-5-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide (PubChem CID 144793652) has the molecular formula C21H19ClN4O3 and a molecular weight of 410.86 g/mol. Its IUPAC name is 3-chloro-5-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide.

Molecular Properties

Compound Name3-chloro-5-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide
PubChem CID144793652
Molecular FormulaC21H19ClN4O3
Molecular Weight410.86 g/mol
Exact Mass410.11
IUPAC Name3-chloro-5-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide
SMILESCN(C=O)CC[C@@H](O)C#Cc1cccc(-c2cc3c(Cl)c[nH]c3c(C(N)=O)n2)c1
InChIInChI=1S/C21H19ClN4O3/c1-26(12-27)8-7-15(28)6-5-13-3-2-4-14(9-13)18-10-16-17(22)11-24-19(16)20(25-18)21(23)29/h2-4,9-12,15,24,28H,7-8H2,1H3,(H2,23,29)/t15-/m0/s1
InChIKeyCKXJZMHVROJTGZ-HNNXBMFYSA-N
XLogP2.17
TPSA112.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.86
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(3,5-difluorophenyl)-2-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]pyrimidine-4-carboxamide
CID 144793955
acetylene;6-(3,5-difluorophenyl)-2-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]pyrimidine-4-carboxamide
CID 144793954
1-[3-[5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridine-3-carboxamide
CID 144794013
8-fluoro-2-[3-[(3R)-3-hydroxy-5-[methanimidoyl(methyl)amino]pent-1-ynyl]phenyl]quinazoline-4-carboxamide
CID 144793669
ethane;N-[3-hydroxy-5-[3-[6-prop-1-en-2-yl-4-(1,2,4-triazol-1-yl)-2-pyridinyl]phenyl]pent-4-ynyl]-N-methylformamide
CID 144793788
1-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]-6-methoxypyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 144792770
(4R)-1-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]-4-hydroxy-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 144793153
methyl 1-[3-[5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]-6-methoxyindazole-3-carboxylate
CID 144793427
1-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide
CID 144793174
5-[3-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridine-7-carboxamide
CID 144793960
ethyl 4-chloro-6-[3-[(3R)-4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]pyridine-2-carboxylate
CID 130268166
6-(2,5-difluorophenyl)-2-[3-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]pyrimidine-4-carboxamide
CID 123704686

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide?
The IUPAC name of 3-chloro-5-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide (CID 144793652) is 3-chloro-5-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide.
What is the SMILES notation for 3-chloro-5-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide?
The canonical SMILES for 3-chloro-5-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide is CN(C=O)CC[C@@H](O)C#Cc1cccc(-c2cc3c(Cl)c[nH]c3c(C(N)=O)n2)c1.
What is the InChIKey of 3-chloro-5-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide?
The InChIKey is CKXJZMHVROJTGZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H19ClN4O3/c1-26(12-27)8-7-15(28)6-5-13-3-2-4-14(9-13)18-10-16-17(22)11-24-19(16)20(25-18)21(23)29/h2-4,9-12,15,24,28H,7-8H2,1H3,(H2,23,29)/t15-/m0/s1.
What are the key properties of 3-chloro-5-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide?
3-chloro-5-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide has a molecular weight of 410.86 g/mol, XLogP of 2.17, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide is sourced from PubChem (CID 144793652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).