[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[6-(cyclopropylmethyl)-2-methylthieno[2,3-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;hydrochloride

C26H31ClFN5O2S — CID 156697330

About [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[6-(cyclopropylmethyl)-2-methylthieno[2,3-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;hydrochloride

[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[6-(cyclopropylmethyl)-2-methylthieno[2,3-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;hydrochloride (PubChem CID 156697330) has the molecular formula C26H31ClFN5O2S and a molecular weight of 532.09 g/mol. Its IUPAC name is [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[6-(cyclopropylmethyl)-2-methylthieno[2,3-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;hydrochloride.

Molecular Properties

• Compound Name: [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[6-(cyclopropylmethyl)-2-methylthieno[2,3-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;hydrochloride
• PubChem CID: 156697330
• Molecular Formula: C26H31ClFN5O2S
• Molecular Weight: 532.09 g/mol
• Exact Mass: 531.19
• IUPAC Name: [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[6-(cyclopropylmethyl)-2-methylthieno[2,3-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;hydrochloride
• SMILES: COc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cc2nc(-c3cc4cc(C)sc4n3CC3CC3)n(C)c12.Cl
• InChI: InChI=1S/C26H30FN5O2S.ClH/c1-14-6-17-8-21(32(26(17)35-14)11-15-4-5-15)24-29-20-7-16(9-22(34-3)23(20)30(24)2)25(33)31-12-18(27)10-19(28)13-31;/h6-9,15,18-19H,4-5,10-13,28H2,1-3H3;1H/t18-,19-;/m1./s1
• InChIKey: VDZNPFLHBQKKJU-STYNFMPRSA-N
• XLogP: 4.92
• TPSA: 78.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.09
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[6-(cyclopropylmethyl)-2-methylthieno[2,3-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;hydrochloride?

The IUPAC name of [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[6-(cyclopropylmethyl)-2-methylthieno[2,3-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;hydrochloride (CID 156697330) is [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[6-(cyclopropylmethyl)-2-methylthieno[2,3-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;hydrochloride.

What is the SMILES notation for [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[6-(cyclopropylmethyl)-2-methylthieno[2,3-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;hydrochloride?

The canonical SMILES for [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[6-(cyclopropylmethyl)-2-methylthieno[2,3-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;hydrochloride is COc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cc2nc(-c3cc4cc(C)sc4n3CC3CC3)n(C)c12.Cl.

What is the InChIKey of [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[6-(cyclopropylmethyl)-2-methylthieno[2,3-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;hydrochloride?

The InChIKey is VDZNPFLHBQKKJU-STYNFMPRSA-N. The full InChI is InChI=1S/C26H30FN5O2S.ClH/c1-14-6-17-8-21(32(26(17)35-14)11-15-4-5-15)24-29-20-7-16(9-22(34-3)23(20)30(24)2)25(33)31-12-18(27)10-19(28)13-31;/h6-9,15,18-19H,4-5,10-13,28H2,1-3H3;1H/t18-,19-;/m1./s1.

What are the key properties of [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[6-(cyclopropylmethyl)-2-methylthieno[2,3-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;hydrochloride?

[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[6-(cyclopropylmethyl)-2-methylthieno[2,3-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;hydrochloride has a molecular weight of 532.09 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[6-(cyclopropylmethyl)-2-methylthieno[2,3-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;hydrochloride is sourced from PubChem (CID 156697330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).