N-[4-[(2S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide

C25H21F2N5O3S — CID 164769686

About N-[4-[(2S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide

N-[4-[(2S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide (PubChem CID 164769686) has the molecular formula C25H21F2N5O3S and a molecular weight of 509.54 g/mol. Its IUPAC name is N-[4-[(2S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(2S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
• PubChem CID: 164769686
• Molecular Formula: C25H21F2N5O3S
• Molecular Weight: 509.54 g/mol
• Exact Mass: 509.13
• IUPAC Name: N-[4-[(2S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
• SMILES: O=C(Nc1nc([C@@H]2CCCN2c2cccc3c2OC(F)(F)O3)cs1)c1cccn1Cc1ccncc1
• InChI: InChI=1S/C25H21F2N5O3S/c26-25(27)34-21-7-1-4-19(22(21)35-25)32-13-3-5-18(32)17-15-36-24(29-17)30-23(33)20-6-2-12-31(20)14-16-8-10-28-11-9-16/h1-2,4,6-12,15,18H,3,5,13-14H2,(H,29,30,33)/t18-/m0/s1
• InChIKey: ALPHVDANMFDVOU-SFHVURJKSA-N
• XLogP: 5.30
• TPSA: 81.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.54
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?

The IUPAC name of N-[4-[(2S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide (CID 164769686) is N-[4-[(2S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide.

What is the SMILES notation for N-[4-[(2S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?

The canonical SMILES for N-[4-[(2S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide is O=C(Nc1nc([C@@H]2CCCN2c2cccc3c2OC(F)(F)O3)cs1)c1cccn1Cc1ccncc1.

What is the InChIKey of N-[4-[(2S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?

The InChIKey is ALPHVDANMFDVOU-SFHVURJKSA-N. The full InChI is InChI=1S/C25H21F2N5O3S/c26-25(27)34-21-7-1-4-19(22(21)35-25)32-13-3-5-18(32)17-15-36-24(29-17)30-23(33)20-6-2-12-31(20)14-16-8-10-28-11-9-16/h1-2,4,6-12,15,18H,3,5,13-14H2,(H,29,30,33)/t18-/m0/s1.

What are the key properties of N-[4-[(2S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?

N-[4-[(2S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide has a molecular weight of 509.54 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(2S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide is sourced from PubChem (CID 164769686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).