6-[1-hydroxy-4-[[1-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]methyl]cyclohexyl]pyridine-3-carboxamide

C29H36F3N5O3 — CID 158936445

IUPAC6-[1-hydroxy-4-[[1-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]methyl]cyclohexyl]pyridine-3-carboxamide
SMILESNC(=O)c1ccc(C2(O)CCC(CC3CCN(C(=O)C4CCN(c5cc(C(F)(F)F)ccn5)CC4)C3)CC2)nc1
InChIInChI=1S/C29H36F3N5O3/c30-29(31,32)23-5-11-34-25(16-23)36-13-7-21(8-14-36)27(39)37-12-6-20(18-37)15-19-3-9-28(40,10-4-19)24-2-1-22(17-35-24)26(33)38/h1-2,5,11,16-17,19-21,40H,3-4,6-10,12-15,18H2,(H2,33,38)
InChIKeyJJRZYAWNKIESQO-UHFFFAOYSA-N
MW559.63 g/mol
LogP4.13
Rot. Bonds6

About 6-[1-hydroxy-4-[[1-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]methyl]cyclohexyl]pyridine-3-carboxamide

6-[1-hydroxy-4-[[1-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]methyl]cyclohexyl]pyridine-3-carboxamide (PubChem CID 158936445) has the molecular formula C29H36F3N5O3 and a molecular weight of 559.63 g/mol. Its IUPAC name is 6-[1-hydroxy-4-[[1-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]methyl]cyclohexyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[1-hydroxy-4-[[1-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]methyl]cyclohexyl]pyridine-3-carboxamide
PubChem CID158936445
Molecular FormulaC29H36F3N5O3
Molecular Weight559.63 g/mol
Exact Mass559.28
IUPAC Name6-[1-hydroxy-4-[[1-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]methyl]cyclohexyl]pyridine-3-carboxamide
SMILESNC(=O)c1ccc(C2(O)CCC(CC3CCN(C(=O)C4CCN(c5cc(C(F)(F)F)ccn5)CC4)C3)CC2)nc1
InChIInChI=1S/C29H36F3N5O3/c30-29(31,32)23-5-11-34-25(16-23)36-13-7-21(8-14-36)27(39)37-12-6-20(18-37)15-19-3-9-28(40,10-4-19)24-2-1-22(17-35-24)26(33)38/h1-2,5,11,16-17,19-21,40H,3-4,6-10,12-15,18H2,(H2,33,38)
InChIKeyJJRZYAWNKIESQO-UHFFFAOYSA-N
XLogP4.13
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.63
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclopropyl-1-(3-(6-(2-hydroxypropan-2-yl)pyridin-3-yl)phenyl)-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxamide
CID 10203632
4-[1-Hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyridin-2-yl]pyridin-2-yl]ethyl]cyclohexane-1-carboxylic acid
CID 70675839
4-[1-[5-[6-[[4-(Difluoromethyl)pyridin-2-yl]amino]-4-methylpyridin-2-yl]pyridin-2-yl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid
CID 70982532
4-[1-Hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]propyl]cyclohexane-1-carboxylic acid
CID 119098901
4-[1-[5-[6-[[4-(Difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate
CID 119099050
2-[[7-[6-(2-Hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]pyridine-4-carboxylic acid
CID 50925178
5-[4-(Hydroxymethyl)piperidin-1-yl]-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methylpyrido[4,3-d]pyrimidin-4-one
CID 50925179
7-[6-(2-Hydroxypropan-2-yl)-3-pyridinyl]-5-(3-methoxypropylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one
CID 66958836
3-[[[7-[6-(2-Hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]methyl]benzoic acid
CID 66958858
7-[6-(2-Hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-5-(3-oxoazetidin-1-yl)pyrido[4,3-d]pyrimidin-4-one
CID 66958936
5-[[(2R)-1-hydroxypropan-2-yl]amino]-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methylpyrido[4,3-d]pyrimidin-4-one
CID 66959223
7-[6-(2-Hydroxypropan-2-yl)-3-pyridinyl]-5-(3-hydroxypropylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one
CID 66959256

Frequently Asked Questions

What is the IUPAC name of 6-[1-hydroxy-4-[[1-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]methyl]cyclohexyl]pyridine-3-carboxamide?
The IUPAC name of 6-[1-hydroxy-4-[[1-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]methyl]cyclohexyl]pyridine-3-carboxamide (CID 158936445) is 6-[1-hydroxy-4-[[1-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]methyl]cyclohexyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-[1-hydroxy-4-[[1-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]methyl]cyclohexyl]pyridine-3-carboxamide?
The canonical SMILES for 6-[1-hydroxy-4-[[1-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]methyl]cyclohexyl]pyridine-3-carboxamide is NC(=O)c1ccc(C2(O)CCC(CC3CCN(C(=O)C4CCN(c5cc(C(F)(F)F)ccn5)CC4)C3)CC2)nc1.
What is the InChIKey of 6-[1-hydroxy-4-[[1-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]methyl]cyclohexyl]pyridine-3-carboxamide?
The InChIKey is JJRZYAWNKIESQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F3N5O3/c30-29(31,32)23-5-11-34-25(16-23)36-13-7-21(8-14-36)27(39)37-12-6-20(18-37)15-19-3-9-28(40,10-4-19)24-2-1-22(17-35-24)26(33)38/h1-2,5,11,16-17,19-21,40H,3-4,6-10,12-15,18H2,(H2,33,38).
What are the key properties of 6-[1-hydroxy-4-[[1-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]methyl]cyclohexyl]pyridine-3-carboxamide?
6-[1-hydroxy-4-[[1-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]methyl]cyclohexyl]pyridine-3-carboxamide has a molecular weight of 559.63 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-hydroxy-4-[[1-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]methyl]cyclohexyl]pyridine-3-carboxamide is sourced from PubChem (CID 158936445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).