(2S)-N-[2-fluoro-4-[5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]phenyl]pyrrolidine-2-carboxamide

C25H25FN6O2 — CID 59450020

IUPAC(2S)-N-[2-fluoro-4-[5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]phenyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(-c2ncc(-c3ccc4nc([C@@H]5CCCN5)[nH]c4c3)o2)cc1F)[C@@H]1CCCN1
InChIInChI=1S/C25H25FN6O2/c26-16-11-15(6-7-17(16)32-24(33)20-4-2-10-28-20)25-29-13-22(34-25)14-5-8-18-21(12-14)31-23(30-18)19-3-1-9-27-19/h5-8,11-13,19-20,27-28H,1-4,9-10H2,(H,30,31)(H,32,33)/t19-,20-/m0/s1
InChIKeyFYCYISITXKALTH-PMACEKPBSA-N
MW460.51 g/mol
LogP4.14
Rot. Bonds5

About (2S)-N-[2-fluoro-4-[5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]phenyl]pyrrolidine-2-carboxamide

(2S)-N-[2-fluoro-4-[5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 59450020) has the molecular formula C25H25FN6O2 and a molecular weight of 460.51 g/mol. Its IUPAC name is (2S)-N-[2-fluoro-4-[5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[2-fluoro-4-[5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]phenyl]pyrrolidine-2-carboxamide
PubChem CID59450020
Molecular FormulaC25H25FN6O2
Molecular Weight460.51 g/mol
Exact Mass460.20
IUPAC Name(2S)-N-[2-fluoro-4-[5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]phenyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(-c2ncc(-c3ccc4nc([C@@H]5CCCN5)[nH]c4c3)o2)cc1F)[C@@H]1CCCN1
InChIInChI=1S/C25H25FN6O2/c26-16-11-15(6-7-17(16)32-24(33)20-4-2-10-28-20)25-29-13-22(34-25)14-5-8-18-21(12-14)31-23(30-18)19-3-1-9-27-19/h5-8,11-13,19-20,27-28H,1-4,9-10H2,(H,30,31)(H,32,33)/t19-,20-/m0/s1
InChIKeyFYCYISITXKALTH-PMACEKPBSA-N
XLogP4.14
TPSA107.87 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 54.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[2-fluoro-4-[5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]phenyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-fluoro-4-[5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[2-fluoro-4-[5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]phenyl]pyrrolidine-2-carboxamide (CID 59450020) is (2S)-N-[2-fluoro-4-[5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[2-fluoro-4-[5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[2-fluoro-4-[5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]phenyl]pyrrolidine-2-carboxamide is O=C(Nc1ccc(-c2ncc(-c3ccc4nc([C@@H]5CCCN5)[nH]c4c3)o2)cc1F)[C@@H]1CCCN1.
What is the InChIKey of (2S)-N-[2-fluoro-4-[5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]phenyl]pyrrolidine-2-carboxamide?
The InChIKey is FYCYISITXKALTH-PMACEKPBSA-N. The full InChI is InChI=1S/C25H25FN6O2/c26-16-11-15(6-7-17(16)32-24(33)20-4-2-10-28-20)25-29-13-22(34-25)14-5-8-18-21(12-14)31-23(30-18)19-3-1-9-27-19/h5-8,11-13,19-20,27-28H,1-4,9-10H2,(H,30,31)(H,32,33)/t19-,20-/m0/s1.
What are the key properties of (2S)-N-[2-fluoro-4-[5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]phenyl]pyrrolidine-2-carboxamide?
(2S)-N-[2-fluoro-4-[5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 460.51 g/mol, XLogP of 4.14, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-fluoro-4-[5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59450020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).