3-amino-1-[(3R,4R)-4-[[4-(3-tert-butyl-7-fluorobenzimidazol-5-yl)-5-chloro-2-pyridinyl]amino]-3-hydroxypiperidin-1-yl]-2,2-difluoropropan-1-one

C24H28ClF3N6O2 — CID 146219877

About 3-amino-1-[(3R,4R)-4-[[4-(3-tert-butyl-7-fluorobenzimidazol-5-yl)-5-chloro-2-pyridinyl]amino]-3-hydroxypiperidin-1-yl]-2,2-difluoropropan-1-one

3-amino-1-[(3R,4R)-4-[[4-(3-tert-butyl-7-fluorobenzimidazol-5-yl)-5-chloro-2-pyridinyl]amino]-3-hydroxypiperidin-1-yl]-2,2-difluoropropan-1-one (PubChem CID 146219877) has the molecular formula C24H28ClF3N6O2 and a molecular weight of 524.98 g/mol. Its IUPAC name is 3-amino-1-[(3R,4R)-4-[[4-(3-tert-butyl-7-fluorobenzimidazol-5-yl)-5-chloro-2-pyridinyl]amino]-3-hydroxypiperidin-1-yl]-2,2-difluoropropan-1-one.

Molecular Properties

• Compound Name: 3-amino-1-[(3R,4R)-4-[[4-(3-tert-butyl-7-fluorobenzimidazol-5-yl)-5-chloro-2-pyridinyl]amino]-3-hydroxypiperidin-1-yl]-2,2-difluoropropan-1-one
• PubChem CID: 146219877
• Molecular Formula: C24H28ClF3N6O2
• Molecular Weight: 524.98 g/mol
• Exact Mass: 524.19
• IUPAC Name: 3-amino-1-[(3R,4R)-4-[[4-(3-tert-butyl-7-fluorobenzimidazol-5-yl)-5-chloro-2-pyridinyl]amino]-3-hydroxypiperidin-1-yl]-2,2-difluoropropan-1-one
• SMILES: CC(C)(C)n1cnc2c(F)cc(-c3cc(N[C@@H]4CCN(C(=O)C(F)(F)CN)C[C@H]4O)ncc3Cl)cc21
• InChI: InChI=1S/C24H28ClF3N6O2/c1-23(2,3)34-12-31-21-16(26)6-13(7-18(21)34)14-8-20(30-9-15(14)25)32-17-4-5-33(10-19(17)35)22(36)24(27,28)11-29/h6-9,12,17,19,35H,4-5,10-11,29H2,1-3H3,(H,30,32)/t17-,19-/m1/s1
• InChIKey: FJVCRQHDTUXVMH-IEBWSBKVSA-N
• XLogP: 3.61
• TPSA: 109.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.98
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[(3R,4R)-4-[[4-(3-tert-butyl-7-fluorobenzimidazol-5-yl)-5-chloro-2-pyridinyl]amino]-3-hydroxypiperidin-1-yl]-2,2-difluoropropan-1-one?

The IUPAC name of 3-amino-1-[(3R,4R)-4-[[4-(3-tert-butyl-7-fluorobenzimidazol-5-yl)-5-chloro-2-pyridinyl]amino]-3-hydroxypiperidin-1-yl]-2,2-difluoropropan-1-one (CID 146219877) is 3-amino-1-[(3R,4R)-4-[[4-(3-tert-butyl-7-fluorobenzimidazol-5-yl)-5-chloro-2-pyridinyl]amino]-3-hydroxypiperidin-1-yl]-2,2-difluoropropan-1-one.

What is the SMILES notation for 3-amino-1-[(3R,4R)-4-[[4-(3-tert-butyl-7-fluorobenzimidazol-5-yl)-5-chloro-2-pyridinyl]amino]-3-hydroxypiperidin-1-yl]-2,2-difluoropropan-1-one?

The canonical SMILES for 3-amino-1-[(3R,4R)-4-[[4-(3-tert-butyl-7-fluorobenzimidazol-5-yl)-5-chloro-2-pyridinyl]amino]-3-hydroxypiperidin-1-yl]-2,2-difluoropropan-1-one is CC(C)(C)n1cnc2c(F)cc(-c3cc(N[C@@H]4CCN(C(=O)C(F)(F)CN)C[C@H]4O)ncc3Cl)cc21.

What is the InChIKey of 3-amino-1-[(3R,4R)-4-[[4-(3-tert-butyl-7-fluorobenzimidazol-5-yl)-5-chloro-2-pyridinyl]amino]-3-hydroxypiperidin-1-yl]-2,2-difluoropropan-1-one?

The InChIKey is FJVCRQHDTUXVMH-IEBWSBKVSA-N. The full InChI is InChI=1S/C24H28ClF3N6O2/c1-23(2,3)34-12-31-21-16(26)6-13(7-18(21)34)14-8-20(30-9-15(14)25)32-17-4-5-33(10-19(17)35)22(36)24(27,28)11-29/h6-9,12,17,19,35H,4-5,10-11,29H2,1-3H3,(H,30,32)/t17-,19-/m1/s1.

What are the key properties of 3-amino-1-[(3R,4R)-4-[[4-(3-tert-butyl-7-fluorobenzimidazol-5-yl)-5-chloro-2-pyridinyl]amino]-3-hydroxypiperidin-1-yl]-2,2-difluoropropan-1-one?

3-amino-1-[(3R,4R)-4-[[4-(3-tert-butyl-7-fluorobenzimidazol-5-yl)-5-chloro-2-pyridinyl]amino]-3-hydroxypiperidin-1-yl]-2,2-difluoropropan-1-one has a molecular weight of 524.98 g/mol, XLogP of 3.61, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-1-[(3R,4R)-4-[[4-(3-tert-butyl-7-fluorobenzimidazol-5-yl)-5-chloro-2-pyridinyl]amino]-3-hydroxypiperidin-1-yl]-2,2-difluoropropan-1-one is sourced from PubChem (CID 146219877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).