(3S,4R)-4-amino-1-[3-(2,5-difluorophenyl)-5-(6-fluoro-4-methyl-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-3-ol

C24H22F3N5O — CID 153305843

IUPAC(3S,4R)-4-amino-1-[3-(2,5-difluorophenyl)-5-(6-fluoro-4-methyl-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-3-ol
SMILESCc1cc(F)cc2[nH]c(-c3cncc(-c4cc(F)ccc4F)c3N3CC[C@@H](N)[C@@H](O)C3)nc12
InChIInChI=1S/C24H22F3N5O/c1-12-6-14(26)8-20-22(12)31-24(30-20)17-10-29-9-16(15-7-13(25)2-3-18(15)27)23(17)32-5-4-19(28)21(33)11-32/h2-3,6-10,19,21,33H,4-5,11,28H2,1H3,(H,30,31)/t19-,21+/m1/s1
InChIKeyHAYJARVPRUJELZ-CTNGQTDRSA-N
MW453.47 g/mol
LogP3.92
Rot. Bonds3

About (3S,4R)-4-amino-1-[3-(2,5-difluorophenyl)-5-(6-fluoro-4-methyl-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-3-ol

(3S,4R)-4-amino-1-[3-(2,5-difluorophenyl)-5-(6-fluoro-4-methyl-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-3-ol (PubChem CID 153305843) has the molecular formula C24H22F3N5O and a molecular weight of 453.47 g/mol. Its IUPAC name is (3S,4R)-4-amino-1-[3-(2,5-difluorophenyl)-5-(6-fluoro-4-methyl-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-amino-1-[3-(2,5-difluorophenyl)-5-(6-fluoro-4-methyl-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-3-ol
PubChem CID153305843
Molecular FormulaC24H22F3N5O
Molecular Weight453.47 g/mol
Exact Mass453.18
IUPAC Name(3S,4R)-4-amino-1-[3-(2,5-difluorophenyl)-5-(6-fluoro-4-methyl-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-3-ol
SMILESCc1cc(F)cc2[nH]c(-c3cncc(-c4cc(F)ccc4F)c3N3CC[C@@H](N)[C@@H](O)C3)nc12
InChIInChI=1S/C24H22F3N5O/c1-12-6-14(26)8-20-22(12)31-24(30-20)17-10-29-9-16(15-7-13(25)2-3-18(15)27)23(17)32-5-4-19(28)21(33)11-32/h2-3,6-10,19,21,33H,4-5,11,28H2,1H3,(H,30,31)/t19-,21+/m1/s1
InChIKeyHAYJARVPRUJELZ-CTNGQTDRSA-N
XLogP3.92
TPSA91.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-amino-1-[3-(2,5-difluorophenyl)-5-(6-fluoro-4-methyl-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-3-ol?
The IUPAC name of (3S,4R)-4-amino-1-[3-(2,5-difluorophenyl)-5-(6-fluoro-4-methyl-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-3-ol (CID 153305843) is (3S,4R)-4-amino-1-[3-(2,5-difluorophenyl)-5-(6-fluoro-4-methyl-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-3-ol.
What is the SMILES notation for (3S,4R)-4-amino-1-[3-(2,5-difluorophenyl)-5-(6-fluoro-4-methyl-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-3-ol?
The canonical SMILES for (3S,4R)-4-amino-1-[3-(2,5-difluorophenyl)-5-(6-fluoro-4-methyl-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-3-ol is Cc1cc(F)cc2[nH]c(-c3cncc(-c4cc(F)ccc4F)c3N3CC[C@@H](N)[C@@H](O)C3)nc12.
What is the InChIKey of (3S,4R)-4-amino-1-[3-(2,5-difluorophenyl)-5-(6-fluoro-4-methyl-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-3-ol?
The InChIKey is HAYJARVPRUJELZ-CTNGQTDRSA-N. The full InChI is InChI=1S/C24H22F3N5O/c1-12-6-14(26)8-20-22(12)31-24(30-20)17-10-29-9-16(15-7-13(25)2-3-18(15)27)23(17)32-5-4-19(28)21(33)11-32/h2-3,6-10,19,21,33H,4-5,11,28H2,1H3,(H,30,31)/t19-,21+/m1/s1.
What are the key properties of (3S,4R)-4-amino-1-[3-(2,5-difluorophenyl)-5-(6-fluoro-4-methyl-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-3-ol?
(3S,4R)-4-amino-1-[3-(2,5-difluorophenyl)-5-(6-fluoro-4-methyl-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-3-ol has a molecular weight of 453.47 g/mol, XLogP of 3.92, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-amino-1-[3-(2,5-difluorophenyl)-5-(6-fluoro-4-methyl-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-3-ol is sourced from PubChem (CID 153305843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).