4-[5-(3,3-difluoro-5-formamidopentyl)pyrrolo[2,3-b]pyridin-1-yl]-N-[2-(methanesulfonamido)ethyl]cyclohexa-1,3-diene-1-carboxamide

C23H29F2N5O4S — CID 176715801

IUPAC4-[5-(3,3-difluoro-5-formamidopentyl)pyrrolo[2,3-b]pyridin-1-yl]-N-[2-(methanesulfonamido)ethyl]cyclohexa-1,3-diene-1-carboxamide
SMILESCS(=O)(=O)NCCNC(=O)C1=CC=C(n2ccc3cc(CCC(F)(F)CCNC=O)cnc32)CC1
InChIInChI=1S/C23H29F2N5O4S/c1-35(33,34)29-12-11-27-22(32)18-2-4-20(5-3-18)30-13-7-19-14-17(15-28-21(19)30)6-8-23(24,25)9-10-26-16-31/h2,4,7,13-16,29H,3,5-6,8-12H2,1H3,(H,26,31)(H,27,32)
InChIKeyLLDFQMJRTYLEAZ-UHFFFAOYSA-N
MW509.58 g/mol
LogP1.97
Rot. Bonds13

About 4-[5-(3,3-difluoro-5-formamidopentyl)pyrrolo[2,3-b]pyridin-1-yl]-N-[2-(methanesulfonamido)ethyl]cyclohexa-1,3-diene-1-carboxamide

4-[5-(3,3-difluoro-5-formamidopentyl)pyrrolo[2,3-b]pyridin-1-yl]-N-[2-(methanesulfonamido)ethyl]cyclohexa-1,3-diene-1-carboxamide (PubChem CID 176715801) has the molecular formula C23H29F2N5O4S and a molecular weight of 509.58 g/mol. Its IUPAC name is 4-[5-(3,3-difluoro-5-formamidopentyl)pyrrolo[2,3-b]pyridin-1-yl]-N-[2-(methanesulfonamido)ethyl]cyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

Compound Name4-[5-(3,3-difluoro-5-formamidopentyl)pyrrolo[2,3-b]pyridin-1-yl]-N-[2-(methanesulfonamido)ethyl]cyclohexa-1,3-diene-1-carboxamide
PubChem CID176715801
Molecular FormulaC23H29F2N5O4S
Molecular Weight509.58 g/mol
Exact Mass509.19
IUPAC Name4-[5-(3,3-difluoro-5-formamidopentyl)pyrrolo[2,3-b]pyridin-1-yl]-N-[2-(methanesulfonamido)ethyl]cyclohexa-1,3-diene-1-carboxamide
SMILESCS(=O)(=O)NCCNC(=O)C1=CC=C(n2ccc3cc(CCC(F)(F)CCNC=O)cnc32)CC1
InChIInChI=1S/C23H29F2N5O4S/c1-35(33,34)29-12-11-27-22(32)18-2-4-20(5-3-18)30-13-7-19-14-17(15-28-21(19)30)6-8-23(24,25)9-10-26-16-31/h2,4,7,13-16,29H,3,5-6,8-12H2,1H3,(H,26,31)(H,27,32)
InChIKeyLLDFQMJRTYLEAZ-UHFFFAOYSA-N
XLogP1.97
TPSA122.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.58
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,3-difluoro-5-formamidopentyl)pyrrolo[2,3-b]pyridin-1-yl]-N-[2-(methanesulfonamido)ethyl]cyclohexa-1,3-diene-1-carboxamide?
The IUPAC name of 4-[5-(3,3-difluoro-5-formamidopentyl)pyrrolo[2,3-b]pyridin-1-yl]-N-[2-(methanesulfonamido)ethyl]cyclohexa-1,3-diene-1-carboxamide (CID 176715801) is 4-[5-(3,3-difluoro-5-formamidopentyl)pyrrolo[2,3-b]pyridin-1-yl]-N-[2-(methanesulfonamido)ethyl]cyclohexa-1,3-diene-1-carboxamide.
What is the SMILES notation for 4-[5-(3,3-difluoro-5-formamidopentyl)pyrrolo[2,3-b]pyridin-1-yl]-N-[2-(methanesulfonamido)ethyl]cyclohexa-1,3-diene-1-carboxamide?
The canonical SMILES for 4-[5-(3,3-difluoro-5-formamidopentyl)pyrrolo[2,3-b]pyridin-1-yl]-N-[2-(methanesulfonamido)ethyl]cyclohexa-1,3-diene-1-carboxamide is CS(=O)(=O)NCCNC(=O)C1=CC=C(n2ccc3cc(CCC(F)(F)CCNC=O)cnc32)CC1.
What is the InChIKey of 4-[5-(3,3-difluoro-5-formamidopentyl)pyrrolo[2,3-b]pyridin-1-yl]-N-[2-(methanesulfonamido)ethyl]cyclohexa-1,3-diene-1-carboxamide?
The InChIKey is LLDFQMJRTYLEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F2N5O4S/c1-35(33,34)29-12-11-27-22(32)18-2-4-20(5-3-18)30-13-7-19-14-17(15-28-21(19)30)6-8-23(24,25)9-10-26-16-31/h2,4,7,13-16,29H,3,5-6,8-12H2,1H3,(H,26,31)(H,27,32).
What are the key properties of 4-[5-(3,3-difluoro-5-formamidopentyl)pyrrolo[2,3-b]pyridin-1-yl]-N-[2-(methanesulfonamido)ethyl]cyclohexa-1,3-diene-1-carboxamide?
4-[5-(3,3-difluoro-5-formamidopentyl)pyrrolo[2,3-b]pyridin-1-yl]-N-[2-(methanesulfonamido)ethyl]cyclohexa-1,3-diene-1-carboxamide has a molecular weight of 509.58 g/mol, XLogP of 1.97, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,3-difluoro-5-formamidopentyl)pyrrolo[2,3-b]pyridin-1-yl]-N-[2-(methanesulfonamido)ethyl]cyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 176715801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).