[(3S,5S)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-(2,2-difluoroethoxy)-1-methylbenzimidazol-5-yl]methanone;sulfane

C27H33F3N6O2S2 — CID 159910701

About [(3S,5S)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-(2,2-difluoroethoxy)-1-methylbenzimidazol-5-yl]methanone;sulfane

[(3S,5S)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-(2,2-difluoroethoxy)-1-methylbenzimidazol-5-yl]methanone;sulfane (PubChem CID 159910701) has the molecular formula C27H33F3N6O2S2 and a molecular weight of 594.73 g/mol. Its IUPAC name is [(3S,5S)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-(2,2-difluoroethoxy)-1-methylbenzimidazol-5-yl]methanone;sulfane.

Molecular Properties

• Compound Name: [(3S,5S)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-(2,2-difluoroethoxy)-1-methylbenzimidazol-5-yl]methanone;sulfane
• PubChem CID: 159910701
• Molecular Formula: C27H33F3N6O2S2
• Molecular Weight: 594.73 g/mol
• Exact Mass: 594.21
• IUPAC Name: [(3S,5S)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-(2,2-difluoroethoxy)-1-methylbenzimidazol-5-yl]methanone;sulfane
• SMILES: Cn1c(-c2cc3cccnc3n2CC2CC2)nc2cc(C(=O)N3C[C@@H](N)C[C@H](F)C3)cc(OCC(F)F)c21.S.S
• InChI: InChI=1S/C27H29F3N6O2.2H2S/c1-34-24-20(33-26(34)21-8-16-3-2-6-32-25(16)36(21)11-15-4-5-15)7-17(9-22(24)38-14-23(29)30)27(37)35-12-18(28)10-19(31)13-35;;/h2-3,6-9,15,18-19,23H,4-5,10-14,31H2,1H3;2*1H2/t18-,19-;;/m0../s1
• InChIKey: NXDPPARQGSAAFY-JYRWABTFSA-N
• XLogP: 4.38
• TPSA: 91.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.73
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(3S,5S)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-(2,2-difluoroethoxy)-1-methylbenzimidazol-5-yl]methanone;sulfane?

The IUPAC name of [(3S,5S)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-(2,2-difluoroethoxy)-1-methylbenzimidazol-5-yl]methanone;sulfane (CID 159910701) is [(3S,5S)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-(2,2-difluoroethoxy)-1-methylbenzimidazol-5-yl]methanone;sulfane.

What is the SMILES notation for [(3S,5S)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-(2,2-difluoroethoxy)-1-methylbenzimidazol-5-yl]methanone;sulfane?

The canonical SMILES for [(3S,5S)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-(2,2-difluoroethoxy)-1-methylbenzimidazol-5-yl]methanone;sulfane is Cn1c(-c2cc3cccnc3n2CC2CC2)nc2cc(C(=O)N3C[C@@H](N)C[C@H](F)C3)cc(OCC(F)F)c21.S.S.

What is the InChIKey of [(3S,5S)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-(2,2-difluoroethoxy)-1-methylbenzimidazol-5-yl]methanone;sulfane?

The InChIKey is NXDPPARQGSAAFY-JYRWABTFSA-N. The full InChI is InChI=1S/C27H29F3N6O2.2H2S/c1-34-24-20(33-26(34)21-8-16-3-2-6-32-25(16)36(21)11-15-4-5-15)7-17(9-22(24)38-14-23(29)30)27(37)35-12-18(28)10-19(31)13-35;;/h2-3,6-9,15,18-19,23H,4-5,10-14,31H2,1H3;2*1H2/t18-,19-;;/m0../s1.

What are the key properties of [(3S,5S)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-(2,2-difluoroethoxy)-1-methylbenzimidazol-5-yl]methanone;sulfane?

[(3S,5S)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-(2,2-difluoroethoxy)-1-methylbenzimidazol-5-yl]methanone;sulfane has a molecular weight of 594.73 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5S)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-(2,2-difluoroethoxy)-1-methylbenzimidazol-5-yl]methanone;sulfane is sourced from PubChem (CID 159910701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).