6-(4-amino-1-hydroxycyclohexyl)-N-methylpyridine-3-carboxamide;pyrrolidin-1-yl-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone

C29H39F3N6O3 — CID 143068892

IUPAC6-(4-amino-1-hydroxycyclohexyl)-N-methylpyridine-3-carboxamide;pyrrolidin-1-yl-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone
SMILESCNC(=O)c1ccc(C2(O)CCC(N)CC2)nc1.O=C(C1CCN(c2cc(C(F)(F)F)ccn2)CC1)N1CCCC1
InChIInChI=1S/C16H20F3N3O.C13H19N3O2/c17-16(18,19)13-3-6-20-14(11-13)21-9-4-12(5-10-21)15(23)22-7-1-2-8-22;1-15-12(17)9-2-3-11(16-8-9)13(18)6-4-10(14)5-7-13/h3,6,11-12H,1-2,4-5,7-10H2;2-3,8,10,18H,4-7,14H2,1H3,(H,15,17)
InChIKeyIBNPVBVFJXJHKM-UHFFFAOYSA-N
MW576.66 g/mol
LogP3.47
Rot. Bonds4

About 6-(4-amino-1-hydroxycyclohexyl)-N-methylpyridine-3-carboxamide;pyrrolidin-1-yl-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone

6-(4-amino-1-hydroxycyclohexyl)-N-methylpyridine-3-carboxamide;pyrrolidin-1-yl-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone (PubChem CID 143068892) has the molecular formula C29H39F3N6O3 and a molecular weight of 576.66 g/mol. Its IUPAC name is 6-(4-amino-1-hydroxycyclohexyl)-N-methylpyridine-3-carboxamide;pyrrolidin-1-yl-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name6-(4-amino-1-hydroxycyclohexyl)-N-methylpyridine-3-carboxamide;pyrrolidin-1-yl-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone
PubChem CID143068892
Molecular FormulaC29H39F3N6O3
Molecular Weight576.66 g/mol
Exact Mass576.30
IUPAC Name6-(4-amino-1-hydroxycyclohexyl)-N-methylpyridine-3-carboxamide;pyrrolidin-1-yl-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone
SMILESCNC(=O)c1ccc(C2(O)CCC(N)CC2)nc1.O=C(C1CCN(c2cc(C(F)(F)F)ccn2)CC1)N1CCCC1
InChIInChI=1S/C16H20F3N3O.C13H19N3O2/c17-16(18,19)13-3-6-20-14(11-13)21-9-4-12(5-10-21)15(23)22-7-1-2-8-22;1-15-12(17)9-2-3-11(16-8-9)13(18)6-4-10(14)5-7-13/h3,6,11-12H,1-2,4-5,7-10H2;2-3,8,10,18H,4-7,14H2,1H3,(H,15,17)
InChIKeyIBNPVBVFJXJHKM-UHFFFAOYSA-N
XLogP3.47
TPSA124.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.66
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-methyl-6-[4-[[(3S)-1-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]amino]cyclohexen-1-yl]pyridine-3-carboxamide
CID 70953544
[(3S)-3-[[4-hydroxy-4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-[(3R)-1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanone
CID 69010028
(3-aminocyclopentyl)-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 129171739
1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-amine;dihydrochloride
CID 67243169
(4,4-difluoropiperidin-1-yl)-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanone
CID 163354717
3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclohexan-1-one
CID 143492784
[(3S)-3-[[4-hydroxy-4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohexyl]methyl]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)-2-pyridinyl]imidazol-4-yl]methanone
CID 159625715
[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]carbamic acid
CID 67244637
4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1-carboxylic acid
CID 90372748
[(1S,3R)-3-amino-1-[(3R)-oxolan-3-yl]cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 68596877
N-cyclopropyl-1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-3-carboxamide
CID 166603071
[3-[methyl(oxolan-3-yl)amino]cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 143492729

Frequently Asked Questions

What is the IUPAC name of 6-(4-amino-1-hydroxycyclohexyl)-N-methylpyridine-3-carboxamide;pyrrolidin-1-yl-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone?
The IUPAC name of 6-(4-amino-1-hydroxycyclohexyl)-N-methylpyridine-3-carboxamide;pyrrolidin-1-yl-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone (CID 143068892) is 6-(4-amino-1-hydroxycyclohexyl)-N-methylpyridine-3-carboxamide;pyrrolidin-1-yl-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone.
What is the SMILES notation for 6-(4-amino-1-hydroxycyclohexyl)-N-methylpyridine-3-carboxamide;pyrrolidin-1-yl-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone?
The canonical SMILES for 6-(4-amino-1-hydroxycyclohexyl)-N-methylpyridine-3-carboxamide;pyrrolidin-1-yl-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone is CNC(=O)c1ccc(C2(O)CCC(N)CC2)nc1.O=C(C1CCN(c2cc(C(F)(F)F)ccn2)CC1)N1CCCC1.
What is the InChIKey of 6-(4-amino-1-hydroxycyclohexyl)-N-methylpyridine-3-carboxamide;pyrrolidin-1-yl-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone?
The InChIKey is IBNPVBVFJXJHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N3O.C13H19N3O2/c17-16(18,19)13-3-6-20-14(11-13)21-9-4-12(5-10-21)15(23)22-7-1-2-8-22;1-15-12(17)9-2-3-11(16-8-9)13(18)6-4-10(14)5-7-13/h3,6,11-12H,1-2,4-5,7-10H2;2-3,8,10,18H,4-7,14H2,1H3,(H,15,17).
What are the key properties of 6-(4-amino-1-hydroxycyclohexyl)-N-methylpyridine-3-carboxamide;pyrrolidin-1-yl-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone?
6-(4-amino-1-hydroxycyclohexyl)-N-methylpyridine-3-carboxamide;pyrrolidin-1-yl-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone has a molecular weight of 576.66 g/mol, XLogP of 3.47, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-amino-1-hydroxycyclohexyl)-N-methylpyridine-3-carboxamide;pyrrolidin-1-yl-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone is sourced from PubChem (CID 143068892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).