N-[(1R)-1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-4,4-difluoro-1-hydroxycyclohexane-1-carboxamide

C22H21ClF4N6O2 — CID 24884552

About N-[(1R)-1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-4,4-difluoro-1-hydroxycyclohexane-1-carboxamide

N-[(1R)-1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-4,4-difluoro-1-hydroxycyclohexane-1-carboxamide (PubChem CID 24884552) has the molecular formula C22H21ClF4N6O2 and a molecular weight of 512.90 g/mol. Its IUPAC name is N-[(1R)-1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-4,4-difluoro-1-hydroxycyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-4,4-difluoro-1-hydroxycyclohexane-1-carboxamide
• PubChem CID: 24884552
• Molecular Formula: C22H21ClF4N6O2
• Molecular Weight: 512.90 g/mol
• Exact Mass: 512.14
• IUPAC Name: N-[(1R)-1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-4,4-difluoro-1-hydroxycyclohexane-1-carboxamide
• SMILES: C[C@@H](NC(=O)C1(O)CCC(F)(F)CC1)c1ncc(-c2cc(Cl)cc(F)c2-c2nnn(C)n2)cc1F
• InChI: InChI=1S/C22H21ClF4N6O2/c1-11(29-20(34)21(35)3-5-22(26,27)6-4-21)18-16(25)7-12(10-28-18)14-8-13(23)9-15(24)17(14)19-30-32-33(2)31-19/h7-11,35H,3-6H2,1-2H3,(H,29,34)/t11-/m1/s1
• InChIKey: OKBSVQKIBXEOCI-LLVKDONJSA-N
• XLogP: 3.99
• TPSA: 105.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.90
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-4,4-difluoro-1-hydroxycyclohexane-1-carboxamide?

The IUPAC name of N-[(1R)-1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-4,4-difluoro-1-hydroxycyclohexane-1-carboxamide (CID 24884552) is N-[(1R)-1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-4,4-difluoro-1-hydroxycyclohexane-1-carboxamide.

What is the SMILES notation for N-[(1R)-1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-4,4-difluoro-1-hydroxycyclohexane-1-carboxamide?

The canonical SMILES for N-[(1R)-1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-4,4-difluoro-1-hydroxycyclohexane-1-carboxamide is C[C@@H](NC(=O)C1(O)CCC(F)(F)CC1)c1ncc(-c2cc(Cl)cc(F)c2-c2nnn(C)n2)cc1F.

What is the InChIKey of N-[(1R)-1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-4,4-difluoro-1-hydroxycyclohexane-1-carboxamide?

The InChIKey is OKBSVQKIBXEOCI-LLVKDONJSA-N. The full InChI is InChI=1S/C22H21ClF4N6O2/c1-11(29-20(34)21(35)3-5-22(26,27)6-4-21)18-16(25)7-12(10-28-18)14-8-13(23)9-15(24)17(14)19-30-32-33(2)31-19/h7-11,35H,3-6H2,1-2H3,(H,29,34)/t11-/m1/s1.

What are the key properties of N-[(1R)-1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-4,4-difluoro-1-hydroxycyclohexane-1-carboxamide?

N-[(1R)-1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-4,4-difluoro-1-hydroxycyclohexane-1-carboxamide has a molecular weight of 512.90 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-4,4-difluoro-1-hydroxycyclohexane-1-carboxamide is sourced from PubChem (CID 24884552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).