(1S)-1-[(3R)-3-amino-1-[4-(benzimidazol-1-ylmethyl)-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol

C27H27F4N5O2 — CID 176734156

IUPAC(1S)-1-[(3R)-3-amino-1-[4-(benzimidazol-1-ylmethyl)-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol
SMILESCOc1cc(F)c(-c2cc(Cn3cnc4ccccc43)c(N3CCC[C@](N)([C@H](O)C(F)F)C3)cn2)cc1F
InChIInChI=1S/C27H27F4N5O2/c1-38-24-11-18(28)17(10-19(24)29)21-9-16(13-36-15-34-20-5-2-3-6-22(20)36)23(12-33-21)35-8-4-7-27(32,14-35)25(37)26(30)31/h2-3,5-6,9-12,15,25-26,37H,4,7-8,13-14,32H2,1H3/t25-,27-/m1/s1
InChIKeyCWJWASXOSQAHLJ-XNMGPUDCSA-N
MW529.54 g/mol
LogP4.36
Rot. Bonds7

About (1S)-1-[(3R)-3-amino-1-[4-(benzimidazol-1-ylmethyl)-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol

(1S)-1-[(3R)-3-amino-1-[4-(benzimidazol-1-ylmethyl)-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol (PubChem CID 176734156) has the molecular formula C27H27F4N5O2 and a molecular weight of 529.54 g/mol. Its IUPAC name is (1S)-1-[(3R)-3-amino-1-[4-(benzimidazol-1-ylmethyl)-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol.

Molecular Properties

Compound Name(1S)-1-[(3R)-3-amino-1-[4-(benzimidazol-1-ylmethyl)-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol
PubChem CID176734156
Molecular FormulaC27H27F4N5O2
Molecular Weight529.54 g/mol
Exact Mass529.21
IUPAC Name(1S)-1-[(3R)-3-amino-1-[4-(benzimidazol-1-ylmethyl)-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol
SMILESCOc1cc(F)c(-c2cc(Cn3cnc4ccccc43)c(N3CCC[C@](N)([C@H](O)C(F)F)C3)cn2)cc1F
InChIInChI=1S/C27H27F4N5O2/c1-38-24-11-18(28)17(10-19(24)29)21-9-16(13-36-15-34-20-5-2-3-6-22(20)36)23(12-33-21)35-8-4-7-27(32,14-35)25(37)26(30)31/h2-3,5-6,9-12,15,25-26,37H,4,7-8,13-14,32H2,1H3/t25-,27-/m1/s1
InChIKeyCWJWASXOSQAHLJ-XNMGPUDCSA-N
XLogP4.36
TPSA89.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.54
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1S)-1-[(3R)-3-amino-1-[4-(benzimidazol-1-ylmethyl)-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(3R)-3-amino-1-[4-(benzimidazol-1-ylmethyl)-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol?
The IUPAC name of (1S)-1-[(3R)-3-amino-1-[4-(benzimidazol-1-ylmethyl)-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol (CID 176734156) is (1S)-1-[(3R)-3-amino-1-[4-(benzimidazol-1-ylmethyl)-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol.
What is the SMILES notation for (1S)-1-[(3R)-3-amino-1-[4-(benzimidazol-1-ylmethyl)-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol?
The canonical SMILES for (1S)-1-[(3R)-3-amino-1-[4-(benzimidazol-1-ylmethyl)-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol is COc1cc(F)c(-c2cc(Cn3cnc4ccccc43)c(N3CCC[C@](N)([C@H](O)C(F)F)C3)cn2)cc1F.
What is the InChIKey of (1S)-1-[(3R)-3-amino-1-[4-(benzimidazol-1-ylmethyl)-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol?
The InChIKey is CWJWASXOSQAHLJ-XNMGPUDCSA-N. The full InChI is InChI=1S/C27H27F4N5O2/c1-38-24-11-18(28)17(10-19(24)29)21-9-16(13-36-15-34-20-5-2-3-6-22(20)36)23(12-33-21)35-8-4-7-27(32,14-35)25(37)26(30)31/h2-3,5-6,9-12,15,25-26,37H,4,7-8,13-14,32H2,1H3/t25-,27-/m1/s1.
What are the key properties of (1S)-1-[(3R)-3-amino-1-[4-(benzimidazol-1-ylmethyl)-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol?
(1S)-1-[(3R)-3-amino-1-[4-(benzimidazol-1-ylmethyl)-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol has a molecular weight of 529.54 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(3R)-3-amino-1-[4-(benzimidazol-1-ylmethyl)-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol is sourced from PubChem (CID 176734156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).