1-(4-hydroxycyclohexanecarbonyl)-4-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1,4,7-triazecan-8-one

C24H29F3N6O3 — CID 154771511

IUPAC1-(4-hydroxycyclohexanecarbonyl)-4-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1,4,7-triazecan-8-one
SMILESO=C1CCN(C(=O)C2CCC(O)CC2)CCN(c2cc(C(F)(F)F)nc(-c3cccnc3)n2)CCN1
InChIInChI=1S/C24H29F3N6O3/c25-24(26,27)19-14-20(31-22(30-19)17-2-1-8-28-15-17)32-11-9-29-21(35)7-10-33(13-12-32)23(36)16-3-5-18(34)6-4-16/h1-2,8,14-16,18,34H,3-7,9-13H2,(H,29,35)
InChIKeyUOKFMEXOAOMUAF-UHFFFAOYSA-N
MW506.53 g/mol
LogP2.26
Rot. Bonds3

About 1-(4-hydroxycyclohexanecarbonyl)-4-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1,4,7-triazecan-8-one

1-(4-hydroxycyclohexanecarbonyl)-4-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1,4,7-triazecan-8-one (PubChem CID 154771511) has the molecular formula C24H29F3N6O3 and a molecular weight of 506.53 g/mol. Its IUPAC name is 1-(4-hydroxycyclohexanecarbonyl)-4-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1,4,7-triazecan-8-one.

Molecular Properties

Compound Name1-(4-hydroxycyclohexanecarbonyl)-4-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1,4,7-triazecan-8-one
PubChem CID154771511
Molecular FormulaC24H29F3N6O3
Molecular Weight506.53 g/mol
Exact Mass506.23
IUPAC Name1-(4-hydroxycyclohexanecarbonyl)-4-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1,4,7-triazecan-8-one
SMILESO=C1CCN(C(=O)C2CCC(O)CC2)CCN(c2cc(C(F)(F)F)nc(-c3cccnc3)n2)CCN1
InChIInChI=1S/C24H29F3N6O3/c25-24(26,27)19-14-20(31-22(30-19)17-2-1-8-28-15-17)32-11-9-29-21(35)7-10-33(13-12-32)23(36)16-3-5-18(34)6-4-16/h1-2,8,14-16,18,34H,3-7,9-13H2,(H,29,35)
InChIKeyUOKFMEXOAOMUAF-UHFFFAOYSA-N
XLogP2.26
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.53
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(6S)-1-[(2S)-2-amino-4-oxo-4-[2-pyridin-4-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5,5-difluoro-6-hydroxypiperidin-2-one
CID 44126288
trans-2-amino-8-(4-hydroxycyclohexyl)-4-methyl-6-(6-methylpyridin-3-yl)pteridin-7(8H)-one
CID 49800133
3-Pyrimidin-5-yl-3-(5-5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl-pentanoylamino)-propionic acid
CID 44366410
(S)-3-Pyrimidin-5-yl-3-(5-5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl-pentanoylamino)-propionic acid
CID 44461075
(6R)-1-[(2S)-2-amino-4-oxo-4-[2-pyridin-4-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5,5-difluoro-6-hydroxypiperidin-2-one
CID 44126289
(6R)-1-[(2S)-2-amino-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5,5-difluoro-6-hydroxypiperidin-2-one
CID 44126344
N-[1-[4-(1-hydroxypropyl)cyclohexyl]azetidin-3-yl]-2-[[3-(trifluoromethyl)-1,6-naphthyridin-5-yl]amino]acetamide
CID 54769753
1-[(2S)-2-amino-4-oxo-4-[2-pyridin-4-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5-fluoro-6-hydroxypiperidin-2-one
CID 59550100
9-(5,6,7,8-Tetrahydro-1,8-naphthyridin-2-yl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]nonanoic acid
CID 77847002
2-amino-N-[(S)-(3-hydroxycyclobutyl)-pyridin-2-ylmethyl]-5,6,7,8-tetrahydroquinazoline-4-carboxamide
CID 100018339
US10196391, Example 107
CID 121455942
N-[6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]cyclopentanecarboxamide
CID 117851996

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxycyclohexanecarbonyl)-4-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1,4,7-triazecan-8-one?
The IUPAC name of 1-(4-hydroxycyclohexanecarbonyl)-4-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1,4,7-triazecan-8-one (CID 154771511) is 1-(4-hydroxycyclohexanecarbonyl)-4-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1,4,7-triazecan-8-one.
What is the SMILES notation for 1-(4-hydroxycyclohexanecarbonyl)-4-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1,4,7-triazecan-8-one?
The canonical SMILES for 1-(4-hydroxycyclohexanecarbonyl)-4-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1,4,7-triazecan-8-one is O=C1CCN(C(=O)C2CCC(O)CC2)CCN(c2cc(C(F)(F)F)nc(-c3cccnc3)n2)CCN1.
What is the InChIKey of 1-(4-hydroxycyclohexanecarbonyl)-4-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1,4,7-triazecan-8-one?
The InChIKey is UOKFMEXOAOMUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N6O3/c25-24(26,27)19-14-20(31-22(30-19)17-2-1-8-28-15-17)32-11-9-29-21(35)7-10-33(13-12-32)23(36)16-3-5-18(34)6-4-16/h1-2,8,14-16,18,34H,3-7,9-13H2,(H,29,35).
What are the key properties of 1-(4-hydroxycyclohexanecarbonyl)-4-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1,4,7-triazecan-8-one?
1-(4-hydroxycyclohexanecarbonyl)-4-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1,4,7-triazecan-8-one has a molecular weight of 506.53 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxycyclohexanecarbonyl)-4-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1,4,7-triazecan-8-one is sourced from PubChem (CID 154771511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).