2-[2,4-bis(difluoromethyl)pyrrol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]ethyl]acetamide

C28H21F6N5O — CID 129129535

About 2-[2,4-bis(difluoromethyl)pyrrol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]ethyl]acetamide

2-[2,4-bis(difluoromethyl)pyrrol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]ethyl]acetamide (PubChem CID 129129535) has the molecular formula C28H21F6N5O and a molecular weight of 557.50 g/mol. Its IUPAC name is 2-[2,4-bis(difluoromethyl)pyrrol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[2,4-bis(difluoromethyl)pyrrol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]ethyl]acetamide
• PubChem CID: 129129535
• Molecular Formula: C28H21F6N5O
• Molecular Weight: 557.50 g/mol
• Exact Mass: 557.17
• IUPAC Name: 2-[2,4-bis(difluoromethyl)pyrrol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]ethyl]acetamide
• SMILES: O=C(Cn1cc(C(F)F)cc1C(F)F)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1cnc2[nH]ccc2c1
• InChI: InChI=1S/C28H21F6N5O/c29-19-6-15(7-20(30)11-19)8-22(38-24(40)14-39-13-18(26(31)32)10-23(39)27(33)34)25-21(2-1-4-35-25)17-9-16-3-5-36-28(16)37-12-17/h1-7,9-13,22,26-27H,8,14H2,(H,36,37)(H,38,40)/t22-/m0/s1
• InChIKey: XGIYBWFXYZONMR-QFIPXVFZSA-N
• XLogP: 6.68
• TPSA: 75.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.50
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-bis(difluoromethyl)pyrrol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]ethyl]acetamide?

The IUPAC name of 2-[2,4-bis(difluoromethyl)pyrrol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]ethyl]acetamide (CID 129129535) is 2-[2,4-bis(difluoromethyl)pyrrol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]ethyl]acetamide.

What is the SMILES notation for 2-[2,4-bis(difluoromethyl)pyrrol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]ethyl]acetamide?

The canonical SMILES for 2-[2,4-bis(difluoromethyl)pyrrol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]ethyl]acetamide is O=C(Cn1cc(C(F)F)cc1C(F)F)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1cnc2[nH]ccc2c1.

What is the InChIKey of 2-[2,4-bis(difluoromethyl)pyrrol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]ethyl]acetamide?

The InChIKey is XGIYBWFXYZONMR-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H21F6N5O/c29-19-6-15(7-20(30)11-19)8-22(38-24(40)14-39-13-18(26(31)32)10-23(39)27(33)34)25-21(2-1-4-35-25)17-9-16-3-5-36-28(16)37-12-17/h1-7,9-13,22,26-27H,8,14H2,(H,36,37)(H,38,40)/t22-/m0/s1.

What are the key properties of 2-[2,4-bis(difluoromethyl)pyrrol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]ethyl]acetamide?

2-[2,4-bis(difluoromethyl)pyrrol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]ethyl]acetamide has a molecular weight of 557.50 g/mol, XLogP of 6.68, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,4-bis(difluoromethyl)pyrrol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]ethyl]acetamide is sourced from PubChem (CID 129129535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).