1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfanylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide

C27H25F2N3O4S — CID 89304541

About 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfanylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfanylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide (PubChem CID 89304541) has the molecular formula C27H25F2N3O4S and a molecular weight of 525.58 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfanylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfanylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide
• PubChem CID: 89304541
• Molecular Formula: C27H25F2N3O4S
• Molecular Weight: 525.58 g/mol
• Exact Mass: 525.15
• IUPAC Name: 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfanylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide
• SMILES: O=C(Nc1cccc(-c2ccc(SN3CCC[C@@H]3CO)cc2)n1)C1(c2ccc3c(c2)OC(F)(F)O3)CC1
• InChI: InChI=1S/C27H25F2N3O4S/c28-27(29)35-22-11-8-18(15-23(22)36-27)26(12-13-26)25(34)31-24-5-1-4-21(30-24)17-6-9-20(10-7-17)37-32-14-2-3-19(32)16-33/h1,4-11,15,19,33H,2-3,12-14,16H2,(H,30,31,34)/t19-/m1/s1
• InChIKey: XMQWWQRWRKDSQG-LJQANCHMSA-N
• XLogP: 5.20
• TPSA: 83.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.58
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfanylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide?

The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfanylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide (CID 89304541) is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfanylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide.

What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfanylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide?

The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfanylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide is O=C(Nc1cccc(-c2ccc(SN3CCC[C@@H]3CO)cc2)n1)C1(c2ccc3c(c2)OC(F)(F)O3)CC1.

What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfanylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide?

The InChIKey is XMQWWQRWRKDSQG-LJQANCHMSA-N. The full InChI is InChI=1S/C27H25F2N3O4S/c28-27(29)35-22-11-8-18(15-23(22)36-27)26(12-13-26)25(34)31-24-5-1-4-21(30-24)17-6-9-20(10-7-17)37-32-14-2-3-19(32)16-33/h1,4-11,15,19,33H,2-3,12-14,16H2,(H,30,31,34)/t19-/m1/s1.

What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfanylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide?

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfanylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide has a molecular weight of 525.58 g/mol, XLogP of 5.20, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfanylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 89304541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).