N-[2-[(2S,4R)-4-(difluoromethoxy)-2-[[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-phenoxypyridine-2-carboxamide

C29H28F2N6O5 — CID 174197222

About N-[2-[(2S,4R)-4-(difluoromethoxy)-2-[[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-phenoxypyridine-2-carboxamide

N-[2-[(2S,4R)-4-(difluoromethoxy)-2-[[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-phenoxypyridine-2-carboxamide (PubChem CID 174197222) has the molecular formula C29H28F2N6O5 and a molecular weight of 578.58 g/mol. Its IUPAC name is N-[2-[(2S,4R)-4-(difluoromethoxy)-2-[[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-phenoxypyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(2S,4R)-4-(difluoromethoxy)-2-[[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-phenoxypyridine-2-carboxamide
• PubChem CID: 174197222
• Molecular Formula: C29H28F2N6O5
• Molecular Weight: 578.58 g/mol
• Exact Mass: 578.21
• IUPAC Name: N-[2-[(2S,4R)-4-(difluoromethoxy)-2-[[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-phenoxypyridine-2-carboxamide
• SMILES: C[C@@H](NC(=O)[C@@H]1C[C@@H](OC(F)F)CN1C(=O)CNC(=O)c1ccc(Oc2ccccc2)cn1)c1cc2cnccc2[nH]1
• InChI: InChI=1S/C29H28F2N6O5/c1-17(24-11-18-13-32-10-9-22(18)36-24)35-28(40)25-12-21(42-29(30)31)16-37(25)26(38)15-34-27(39)23-8-7-20(14-33-23)41-19-5-3-2-4-6-19/h2-11,13-14,17,21,25,29,36H,12,15-16H2,1H3,(H,34,39)(H,35,40)/t17-,21-,25+/m1/s1
• InChIKey: XMMSDQFCRSNMAB-ZIYZLLSTSA-N
• XLogP: 3.57
• TPSA: 138.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.58
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S,4R)-4-(difluoromethoxy)-2-[[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-phenoxypyridine-2-carboxamide?

The IUPAC name of N-[2-[(2S,4R)-4-(difluoromethoxy)-2-[[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-phenoxypyridine-2-carboxamide (CID 174197222) is N-[2-[(2S,4R)-4-(difluoromethoxy)-2-[[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-phenoxypyridine-2-carboxamide.

What is the SMILES notation for N-[2-[(2S,4R)-4-(difluoromethoxy)-2-[[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-phenoxypyridine-2-carboxamide?

The canonical SMILES for N-[2-[(2S,4R)-4-(difluoromethoxy)-2-[[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-phenoxypyridine-2-carboxamide is C[C@@H](NC(=O)[C@@H]1C[C@@H](OC(F)F)CN1C(=O)CNC(=O)c1ccc(Oc2ccccc2)cn1)c1cc2cnccc2[nH]1.

What is the InChIKey of N-[2-[(2S,4R)-4-(difluoromethoxy)-2-[[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-phenoxypyridine-2-carboxamide?

The InChIKey is XMMSDQFCRSNMAB-ZIYZLLSTSA-N. The full InChI is InChI=1S/C29H28F2N6O5/c1-17(24-11-18-13-32-10-9-22(18)36-24)35-28(40)25-12-21(42-29(30)31)16-37(25)26(38)15-34-27(39)23-8-7-20(14-33-23)41-19-5-3-2-4-6-19/h2-11,13-14,17,21,25,29,36H,12,15-16H2,1H3,(H,34,39)(H,35,40)/t17-,21-,25+/m1/s1.

What are the key properties of N-[2-[(2S,4R)-4-(difluoromethoxy)-2-[[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-phenoxypyridine-2-carboxamide?

N-[2-[(2S,4R)-4-(difluoromethoxy)-2-[[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-phenoxypyridine-2-carboxamide has a molecular weight of 578.58 g/mol, XLogP of 3.57, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2S,4R)-4-(difluoromethoxy)-2-[[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-phenoxypyridine-2-carboxamide is sourced from PubChem (CID 174197222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).