[(3S,4S)-3-amino-4-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone;sulfane

C25H31FN6OS2 — CID 158885389

About [(3S,4S)-3-amino-4-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone;sulfane

[(3S,4S)-3-amino-4-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone;sulfane (PubChem CID 158885389) has the molecular formula C25H31FN6OS2 and a molecular weight of 514.70 g/mol. Its IUPAC name is [(3S,4S)-3-amino-4-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone;sulfane.

Molecular Properties

• Compound Name: [(3S,4S)-3-amino-4-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone;sulfane
• PubChem CID: 158885389
• Molecular Formula: C25H31FN6OS2
• Molecular Weight: 514.70 g/mol
• Exact Mass: 514.20
• IUPAC Name: [(3S,4S)-3-amino-4-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone;sulfane
• SMILES: Cn1c(-c2cc3cccnc3n2CC2CC2)nc2cc(C(=O)N3CC[C@H](F)[C@@H](N)C3)ccc21.S.S
• InChI: InChI=1S/C25H27FN6O.2H2S/c1-30-21-7-6-17(25(33)31-10-8-18(26)19(27)14-31)11-20(21)29-24(30)22-12-16-3-2-9-28-23(16)32(22)13-15-4-5-15;;/h2-3,6-7,9,11-12,15,18-19H,4-5,8,10,13-14,27H2,1H3;2*1H2/t18-,19-;;/m0../s1
• InChIKey: JDOHZMVKMGIQRK-JYRWABTFSA-N
• XLogP: 3.74
• TPSA: 81.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.70
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-amino-4-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone;sulfane?

The IUPAC name of [(3S,4S)-3-amino-4-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone;sulfane (CID 158885389) is [(3S,4S)-3-amino-4-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone;sulfane.

What is the SMILES notation for [(3S,4S)-3-amino-4-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone;sulfane?

The canonical SMILES for [(3S,4S)-3-amino-4-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone;sulfane is Cn1c(-c2cc3cccnc3n2CC2CC2)nc2cc(C(=O)N3CC[C@H](F)[C@@H](N)C3)ccc21.S.S.

What is the InChIKey of [(3S,4S)-3-amino-4-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone;sulfane?

The InChIKey is JDOHZMVKMGIQRK-JYRWABTFSA-N. The full InChI is InChI=1S/C25H27FN6O.2H2S/c1-30-21-7-6-17(25(33)31-10-8-18(26)19(27)14-31)11-20(21)29-24(30)22-12-16-3-2-9-28-23(16)32(22)13-15-4-5-15;;/h2-3,6-7,9,11-12,15,18-19H,4-5,8,10,13-14,27H2,1H3;2*1H2/t18-,19-;;/m0../s1.

What are the key properties of [(3S,4S)-3-amino-4-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone;sulfane?

[(3S,4S)-3-amino-4-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone;sulfane has a molecular weight of 514.70 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4S)-3-amino-4-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone;sulfane is sourced from PubChem (CID 158885389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).