2,2-difluoro-3-[(1S,3R)-1-[2-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]amino]-1,3-thiazol-5-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol

C25H32F3N5OS — CID 170950826

About 2,2-difluoro-3-[(1S,3R)-1-[2-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]amino]-1,3-thiazol-5-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol

2,2-difluoro-3-[(1S,3R)-1-[2-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]amino]-1,3-thiazol-5-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol (PubChem CID 170950826) has the molecular formula C25H32F3N5OS and a molecular weight of 507.63 g/mol. Its IUPAC name is 2,2-difluoro-3-[(1S,3R)-1-[2-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]amino]-1,3-thiazol-5-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol.

Molecular Properties

• Compound Name: 2,2-difluoro-3-[(1S,3R)-1-[2-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]amino]-1,3-thiazol-5-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol
• PubChem CID: 170950826
• Molecular Formula: C25H32F3N5OS
• Molecular Weight: 507.63 g/mol
• Exact Mass: 507.23
• IUPAC Name: 2,2-difluoro-3-[(1S,3R)-1-[2-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]amino]-1,3-thiazol-5-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol
• SMILES: C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cnc(N[C@H]3CCN(CCCF)C3)s2)N1CC(F)(F)CO
• InChI: InChI=1S/C25H32F3N5OS/c1-16-11-19-18-5-2-3-6-20(18)31-22(19)23(33(16)14-25(27,28)15-34)21-12-29-24(35-21)30-17-7-10-32(13-17)9-4-8-26/h2-3,5-6,12,16-17,23,31,34H,4,7-11,13-15H2,1H3,(H,29,30)/t16-,17+,23-/m1/s1
• InChIKey: GXRPTJVDIUOBLK-SAHWJRBASA-N
• XLogP: 4.43
• TPSA: 67.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.63
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-[(1S,3R)-1-[2-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]amino]-1,3-thiazol-5-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol?

The IUPAC name of 2,2-difluoro-3-[(1S,3R)-1-[2-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]amino]-1,3-thiazol-5-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol (CID 170950826) is 2,2-difluoro-3-[(1S,3R)-1-[2-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]amino]-1,3-thiazol-5-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol.

What is the SMILES notation for 2,2-difluoro-3-[(1S,3R)-1-[2-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]amino]-1,3-thiazol-5-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol?

The canonical SMILES for 2,2-difluoro-3-[(1S,3R)-1-[2-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]amino]-1,3-thiazol-5-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cnc(N[C@H]3CCN(CCCF)C3)s2)N1CC(F)(F)CO.

What is the InChIKey of 2,2-difluoro-3-[(1S,3R)-1-[2-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]amino]-1,3-thiazol-5-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol?

The InChIKey is GXRPTJVDIUOBLK-SAHWJRBASA-N. The full InChI is InChI=1S/C25H32F3N5OS/c1-16-11-19-18-5-2-3-6-20(18)31-22(19)23(33(16)14-25(27,28)15-34)21-12-29-24(35-21)30-17-7-10-32(13-17)9-4-8-26/h2-3,5-6,12,16-17,23,31,34H,4,7-11,13-15H2,1H3,(H,29,30)/t16-,17+,23-/m1/s1.

What are the key properties of 2,2-difluoro-3-[(1S,3R)-1-[2-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]amino]-1,3-thiazol-5-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol?

2,2-difluoro-3-[(1S,3R)-1-[2-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]amino]-1,3-thiazol-5-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol has a molecular weight of 507.63 g/mol, XLogP of 4.43, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluoro-3-[(1S,3R)-1-[2-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]amino]-1,3-thiazol-5-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol is sourced from PubChem (CID 170950826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).