4-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-5-methoxy-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

C22H25ClN6O4 — CID 166749625

About 4-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-5-methoxy-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

4-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-5-methoxy-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (PubChem CID 166749625) has the molecular formula C22H25ClN6O4 and a molecular weight of 472.93 g/mol. Its IUPAC name is 4-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-5-methoxy-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-5-methoxy-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
• PubChem CID: 166749625
• Molecular Formula: C22H25ClN6O4
• Molecular Weight: 472.93 g/mol
• Exact Mass: 472.16
• IUPAC Name: 4-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-5-methoxy-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
• SMILES: COc1ncc2[nH]c(C(=O)N[C@@H](CC3CC3)C(=O)N[C@H](C#N)C[C@@H]3CCNC3=O)cc2c1Cl
• InChI: InChI=1S/C22H25ClN6O4/c1-33-22-18(23)14-8-16(28-17(14)10-26-22)21(32)29-15(6-11-2-3-11)20(31)27-13(9-24)7-12-4-5-25-19(12)30/h8,10-13,15,28H,2-7H2,1H3,(H,25,30)(H,27,31)(H,29,32)/t12-,13-,15-/m0/s1
• InChIKey: QWSVFGNRYWCBQA-YDHLFZDLSA-N
• XLogP: 1.66
• TPSA: 149.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.93
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-5-methoxy-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?

The IUPAC name of 4-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-5-methoxy-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (CID 166749625) is 4-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-5-methoxy-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.

What is the SMILES notation for 4-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-5-methoxy-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?

The canonical SMILES for 4-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-5-methoxy-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is COc1ncc2[nH]c(C(=O)N[C@@H](CC3CC3)C(=O)N[C@H](C#N)C[C@@H]3CCNC3=O)cc2c1Cl.

What is the InChIKey of 4-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-5-methoxy-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?

The InChIKey is QWSVFGNRYWCBQA-YDHLFZDLSA-N. The full InChI is InChI=1S/C22H25ClN6O4/c1-33-22-18(23)14-8-16(28-17(14)10-26-22)21(32)29-15(6-11-2-3-11)20(31)27-13(9-24)7-12-4-5-25-19(12)30/h8,10-13,15,28H,2-7H2,1H3,(H,25,30)(H,27,31)(H,29,32)/t12-,13-,15-/m0/s1.

What are the key properties of 4-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-5-methoxy-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?

4-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-5-methoxy-1H-pyrrolo[2,3-c]pyridine-2-carboxamide has a molecular weight of 472.93 g/mol, XLogP of 1.66, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-5-methoxy-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 166749625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).