1-[4-[3-[5-[(S)-(1-cyclopropyl-3-fluoroazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone

C31H38FN5O2 — CID 166525253

IUPAC1-[4-[3-[5-[(S)-(1-cyclopropyl-3-fluoroazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2cc(-c3cncc([C@@](O)(c4ccc(C(C)C)cc4)C4(F)CN(C5CC5)C4)c3)n[nH]2)CC1
InChIInChI=1S/C31H38FN5O2/c1-20(2)22-4-6-25(7-5-22)31(39,30(32)18-37(19-30)27-8-9-27)26-14-24(16-33-17-26)29-15-28(34-35-29)23-10-12-36(13-11-23)21(3)38/h4-7,14-17,20,23,27,39H,8-13,18-19H2,1-3H3,(H,34,35)/t31-/m0/s1
InChIKeyWGRQIAVHQHVAEZ-HKBQPEDESA-N
MW531.68 g/mol
LogP4.74
Rot. Bonds7

About 1-[4-[3-[5-[(S)-(1-cyclopropyl-3-fluoroazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone

1-[4-[3-[5-[(S)-(1-cyclopropyl-3-fluoroazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone (PubChem CID 166525253) has the molecular formula C31H38FN5O2 and a molecular weight of 531.68 g/mol. Its IUPAC name is 1-[4-[3-[5-[(S)-(1-cyclopropyl-3-fluoroazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-[5-[(S)-(1-cyclopropyl-3-fluoroazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone
PubChem CID166525253
Molecular FormulaC31H38FN5O2
Molecular Weight531.68 g/mol
Exact Mass531.30
IUPAC Name1-[4-[3-[5-[(S)-(1-cyclopropyl-3-fluoroazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2cc(-c3cncc([C@@](O)(c4ccc(C(C)C)cc4)C4(F)CN(C5CC5)C4)c3)n[nH]2)CC1
InChIInChI=1S/C31H38FN5O2/c1-20(2)22-4-6-25(7-5-22)31(39,30(32)18-37(19-30)27-8-9-27)26-14-24(16-33-17-26)29-15-28(34-35-29)23-10-12-36(13-11-23)21(3)38/h4-7,14-17,20,23,27,39H,8-13,18-19H2,1-3H3,(H,34,35)/t31-/m0/s1
InChIKeyWGRQIAVHQHVAEZ-HKBQPEDESA-N
XLogP4.74
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.68
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[4-[3-[5-[(S)-(1-cyclopropyl-3-fluoroazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone with MolForge

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Related Compounds

2-{5-[4-(1H-pyrazol-5-yl)phenyl]pyridin-3-yl}propan-2-ol
CID 121500067
2-[6-[2-fluoro-5-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]phenyl]-3-pyridinyl]propan-2-ol
CID 11552812
3-[6-[2-fluoro-5-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]phenyl]-3-pyridinyl]pentan-3-ol
CID 69350180
1-fluoro-2-[6-[2-fluoro-5-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]phenyl]-3-pyridinyl]propan-2-ol
CID 69350759
2-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]-3-pyridinyl]-1H-pyrazol-5-yl]propan-2-ol
CID 166525223
tert-butyl 3-[(S)-[5-[5-(1-acetylpiperidin-4-yl)-1H-pyrazol-3-yl]-3-pyridinyl]-hydroxy-(4-propan-2-ylphenyl)methyl]-3-fluoroazetidine-1-carboxylate
CID 166525229
2-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-hydroxymethyl]-3-pyridinyl]-1H-pyrazol-5-yl]propan-2-ol
CID 166525233
2-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]methyl]-3-pyridinyl]-1H-pyrazol-5-yl]propan-2-ol
CID 166525255
2-[3-[5-[(R)-[4-(1,1-difluoroethyl)phenyl]-(1,3-dimethylazetidin-3-yl)-hydroxymethyl]-3-pyridinyl]-1H-pyrazol-5-yl]propan-2-ol
CID 166525268
(R)-[5-[5-(1,1-difluoroethyl)-1H-pyrazol-3-yl]-3-pyridinyl]-(1,3-dimethylazetidin-3-yl)-(4-propan-2-ylphenyl)methanol
CID 166525271
1-[4-[3-[5-[(R)-(3,5-difluoro-4-propan-2-ylphenyl)-(1,3-dimethylazetidin-3-yl)-hydroxymethyl]-3-pyridinyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone
CID 166525280
tert-butyl 3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-hydroxy-[5-[5-(2-hydroxypropan-2-yl)-1H-pyrazol-3-yl]-3-pyridinyl]methyl]-3-methylazetidine-1-carboxylate
CID 166525305

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[5-[(S)-(1-cyclopropyl-3-fluoroazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[3-[5-[(S)-(1-cyclopropyl-3-fluoroazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone (CID 166525253) is 1-[4-[3-[5-[(S)-(1-cyclopropyl-3-fluoroazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-[5-[(S)-(1-cyclopropyl-3-fluoroazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-[5-[(S)-(1-cyclopropyl-3-fluoroazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(c2cc(-c3cncc([C@@](O)(c4ccc(C(C)C)cc4)C4(F)CN(C5CC5)C4)c3)n[nH]2)CC1.
What is the InChIKey of 1-[4-[3-[5-[(S)-(1-cyclopropyl-3-fluoroazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone?
The InChIKey is WGRQIAVHQHVAEZ-HKBQPEDESA-N. The full InChI is InChI=1S/C31H38FN5O2/c1-20(2)22-4-6-25(7-5-22)31(39,30(32)18-37(19-30)27-8-9-27)26-14-24(16-33-17-26)29-15-28(34-35-29)23-10-12-36(13-11-23)21(3)38/h4-7,14-17,20,23,27,39H,8-13,18-19H2,1-3H3,(H,34,35)/t31-/m0/s1.
What are the key properties of 1-[4-[3-[5-[(S)-(1-cyclopropyl-3-fluoroazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone?
1-[4-[3-[5-[(S)-(1-cyclopropyl-3-fluoroazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone has a molecular weight of 531.68 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[5-[(S)-(1-cyclopropyl-3-fluoroazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 166525253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).