N-[2-[(3S)-3-amino-3-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide

C28H23F2N7O3 — CID 168988539

About N-[2-[(3S)-3-amino-3-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide

N-[2-[(3S)-3-amino-3-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide (PubChem CID 168988539) has the molecular formula C28H23F2N7O3 and a molecular weight of 543.53 g/mol. Its IUPAC name is N-[2-[(3S)-3-amino-3-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(3S)-3-amino-3-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide
• PubChem CID: 168988539
• Molecular Formula: C28H23F2N7O3
• Molecular Weight: 543.53 g/mol
• Exact Mass: 543.18
• IUPAC Name: N-[2-[(3S)-3-amino-3-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide
• SMILES: N#Cc1ccncc1-c1ccc(NC(=O)c2ccc(=O)n(-c3c(F)cccc3F)n2)c(N2CC[C@@](N)(CO)C2)c1
• InChI: InChI=1S/C28H23F2N7O3/c29-20-2-1-3-21(30)26(20)37-25(39)7-6-23(35-37)27(40)34-22-5-4-17(19-14-33-10-8-18(19)13-31)12-24(22)36-11-9-28(32,15-36)16-38/h1-8,10,12,14,38H,9,11,15-16,32H2,(H,34,40)/t28-/m0/s1
• InChIKey: GESXVPQMPVDFRP-NDEPHWFRSA-N
• XLogP: 2.60
• TPSA: 150.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.53
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3-amino-3-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?

The IUPAC name of N-[2-[(3S)-3-amino-3-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide (CID 168988539) is N-[2-[(3S)-3-amino-3-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide.

What is the SMILES notation for N-[2-[(3S)-3-amino-3-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?

The canonical SMILES for N-[2-[(3S)-3-amino-3-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide is N#Cc1ccncc1-c1ccc(NC(=O)c2ccc(=O)n(-c3c(F)cccc3F)n2)c(N2CC[C@@](N)(CO)C2)c1.

What is the InChIKey of N-[2-[(3S)-3-amino-3-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?

The InChIKey is GESXVPQMPVDFRP-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H23F2N7O3/c29-20-2-1-3-21(30)26(20)37-25(39)7-6-23(35-37)27(40)34-22-5-4-17(19-14-33-10-8-18(19)13-31)12-24(22)36-11-9-28(32,15-36)16-38/h1-8,10,12,14,38H,9,11,15-16,32H2,(H,34,40)/t28-/m0/s1.

What are the key properties of N-[2-[(3S)-3-amino-3-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?

N-[2-[(3S)-3-amino-3-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide has a molecular weight of 543.53 g/mol, XLogP of 2.60, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3S)-3-amino-3-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 168988539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).