cyclopropyl-[(3S)-3-[[6-fluoro-2-[4-(1H-indazol-5-yl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-3-yl]methanone

C29H26FN5O — CID 123632383

About cyclopropyl-[(3S)-3-[[6-fluoro-2-[4-(1H-indazol-5-yl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-3-yl]methanone

cyclopropyl-[(3S)-3-[[6-fluoro-2-[4-(1H-indazol-5-yl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-3-yl]methanone (PubChem CID 123632383) has the molecular formula C29H26FN5O and a molecular weight of 479.56 g/mol. Its IUPAC name is cyclopropyl-[(3S)-3-[[6-fluoro-2-[4-(1H-indazol-5-yl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-3-yl]methanone.

Molecular Properties

• Compound Name: cyclopropyl-[(3S)-3-[[6-fluoro-2-[4-(1H-indazol-5-yl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-3-yl]methanone
• PubChem CID: 123632383
• Molecular Formula: C29H26FN5O
• Molecular Weight: 479.56 g/mol
• Exact Mass: 479.21
• IUPAC Name: cyclopropyl-[(3S)-3-[[6-fluoro-2-[4-(1H-indazol-5-yl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-3-yl]methanone
• SMILES: O=C(C1CC1)[C@@]1(Cn2c(-c3ccc(-c4ccc5[nH]ncc5c4)cc3)nc3ccc(F)cc32)CCNC1
• InChI: InChI=1S/C29H26FN5O/c30-23-8-10-25-26(14-23)35(17-29(11-12-31-16-29)27(36)19-3-4-19)28(33-25)20-5-1-18(2-6-20)21-7-9-24-22(13-21)15-32-34-24/h1-2,5-10,13-15,19,31H,3-4,11-12,16-17H2,(H,32,34)/t29-/m0/s1
• InChIKey: XOKSRTSGQSJXTD-LJAQVGFWSA-N
• XLogP: 5.34
• TPSA: 75.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.56
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(3S)-3-[[6-fluoro-2-[4-(1H-indazol-5-yl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-3-yl]methanone?

The IUPAC name of cyclopropyl-[(3S)-3-[[6-fluoro-2-[4-(1H-indazol-5-yl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-3-yl]methanone (CID 123632383) is cyclopropyl-[(3S)-3-[[6-fluoro-2-[4-(1H-indazol-5-yl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-3-yl]methanone.

What is the SMILES notation for cyclopropyl-[(3S)-3-[[6-fluoro-2-[4-(1H-indazol-5-yl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-3-yl]methanone?

The canonical SMILES for cyclopropyl-[(3S)-3-[[6-fluoro-2-[4-(1H-indazol-5-yl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-3-yl]methanone is O=C(C1CC1)[C@@]1(Cn2c(-c3ccc(-c4ccc5[nH]ncc5c4)cc3)nc3ccc(F)cc32)CCNC1.

What is the InChIKey of cyclopropyl-[(3S)-3-[[6-fluoro-2-[4-(1H-indazol-5-yl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-3-yl]methanone?

The InChIKey is XOKSRTSGQSJXTD-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H26FN5O/c30-23-8-10-25-26(14-23)35(17-29(11-12-31-16-29)27(36)19-3-4-19)28(33-25)20-5-1-18(2-6-20)21-7-9-24-22(13-21)15-32-34-24/h1-2,5-10,13-15,19,31H,3-4,11-12,16-17H2,(H,32,34)/t29-/m0/s1.

What are the key properties of cyclopropyl-[(3S)-3-[[6-fluoro-2-[4-(1H-indazol-5-yl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-3-yl]methanone?

cyclopropyl-[(3S)-3-[[6-fluoro-2-[4-(1H-indazol-5-yl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-3-yl]methanone has a molecular weight of 479.56 g/mol, XLogP of 5.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropyl-[(3S)-3-[[6-fluoro-2-[4-(1H-indazol-5-yl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-3-yl]methanone is sourced from PubChem (CID 123632383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).