5-[4-(1-cyclopentylpiperidin-4-yl)anilino]-3-[(2R,3R)-3-[[2-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-methylpiperidin-1-yl]-1,2,4-triazine-6-carboxamide

C36H47FN8O3 — CID 148990731

IUPAC5-[4-(1-cyclopentylpiperidin-4-yl)anilino]-3-[(2R,3R)-3-[[2-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-methylpiperidin-1-yl]-1,2,4-triazine-6-carboxamide
SMILESC[C@@H]1[C@H](NC(=O)c2ccc(C(C)(C)O)cc2F)CCCN1c1nnc(C(N)=O)c(Nc2ccc(C3CCN(C4CCCC4)CC3)cc2)n1
InChIInChI=1S/C36H47FN8O3/c1-22-30(40-34(47)28-15-12-25(21-29(28)37)36(2,3)48)9-6-18-45(22)35-41-33(31(32(38)46)42-43-35)39-26-13-10-23(11-14-26)24-16-19-44(20-17-24)27-7-4-5-8-27/h10-15,21-22,24,27,30,48H,4-9,16-20H2,1-3H3,(H2,38,46)(H,40,47)(H,39,41,43)/t22-,30-/m1/s1
InChIKeyPXQUBORLVJQZIT-YKGWIAGDSA-N
MW658.82 g/mol
LogP4.99
Rot. Bonds9

About 5-[4-(1-cyclopentylpiperidin-4-yl)anilino]-3-[(2R,3R)-3-[[2-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-methylpiperidin-1-yl]-1,2,4-triazine-6-carboxamide

5-[4-(1-cyclopentylpiperidin-4-yl)anilino]-3-[(2R,3R)-3-[[2-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-methylpiperidin-1-yl]-1,2,4-triazine-6-carboxamide (PubChem CID 148990731) has the molecular formula C36H47FN8O3 and a molecular weight of 658.82 g/mol. Its IUPAC name is 5-[4-(1-cyclopentylpiperidin-4-yl)anilino]-3-[(2R,3R)-3-[[2-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-methylpiperidin-1-yl]-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name5-[4-(1-cyclopentylpiperidin-4-yl)anilino]-3-[(2R,3R)-3-[[2-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-methylpiperidin-1-yl]-1,2,4-triazine-6-carboxamide
PubChem CID148990731
Molecular FormulaC36H47FN8O3
Molecular Weight658.82 g/mol
Exact Mass658.38
IUPAC Name5-[4-(1-cyclopentylpiperidin-4-yl)anilino]-3-[(2R,3R)-3-[[2-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-methylpiperidin-1-yl]-1,2,4-triazine-6-carboxamide
SMILESC[C@@H]1[C@H](NC(=O)c2ccc(C(C)(C)O)cc2F)CCCN1c1nnc(C(N)=O)c(Nc2ccc(C3CCN(C4CCCC4)CC3)cc2)n1
InChIInChI=1S/C36H47FN8O3/c1-22-30(40-34(47)28-15-12-25(21-29(28)37)36(2,3)48)9-6-18-45(22)35-41-33(31(32(38)46)42-43-35)39-26-13-10-23(11-14-26)24-16-19-44(20-17-24)27-7-4-5-8-27/h10-15,21-22,24,27,30,48H,4-9,16-20H2,1-3H3,(H2,38,46)(H,40,47)(H,39,41,43)/t22-,30-/m1/s1
InChIKeyPXQUBORLVJQZIT-YKGWIAGDSA-N
XLogP4.99
TPSA149.60 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.82
LogP ≤ 54.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 5-[4-(1-cyclopentylpiperidin-4-yl)anilino]-3-[(2R,3R)-3-[[2-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-methylpiperidin-1-yl]-1,2,4-triazine-6-carboxamide with MolForge

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Related Compounds

5-[(2S,3R)-3-benzamido-2-methylpiperidin-1-yl]-3-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazine-2-carboxamide
CID 118114547
3-[4-(1-cyclobutylpiperidin-4-yl)anilino]-5-[3-(dimethylcarbamoylamino)-2-methylpiperidin-1-yl]pyrazine-2-carboxamide
CID 123227868
5-[4-(1-cyclopropyl-4-methylpiperidin-4-yl)anilino]-3-[(2R,3R)-3-(dimethylcarbamoylamino)-2-methylpiperidin-1-yl]-1,2,4-triazine-6-carboxamide
CID 153016896
tert-butyl N-[1-[5-cyano-6-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazin-2-yl]-2-methylpiperidin-3-yl]carbamate
CID 123872529
tert-butyl 4-[5-carbamoyl-6-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazin-2-yl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-1-carboxylate
CID 118114742
5-[(2R,3R)-3-amino-2-methylpiperidin-1-yl]-3-[4-(1-cyclopentyl-4-methylpiperidin-4-yl)anilino]pyrazine-2-carbonitrile;tert-butyl N-[(2R,3R)-2-methylpiperidin-3-yl]carbamate;3-chloro-5-[(2R,3R)-2,3-dimethylpiperidin-1-yl]pyrazine-2-carbonitrile;N-[(2R,3R)-1-[5-cyano-6-[4-(1-cyclopentyl-4-methylpiperidin-4-yl)anilino]pyrazin-2-yl]-2-methylpiperidin-3-yl]-4-cyclopropyl-2-fluorobenzamide;4-(1-cyclopentyl-4-methylpiperidin-4-yl)aniline;3-[4-(1-cyclopentyl-4-methylpiperidin-4-yl)anilino]-5-[(2R,3R)-3-[(4-cyclopropyl-2-fluorobenzoyl)amino]-2-methylpiperidin-1-yl]pyrazine-2-carboxamide;3-[4-(1-cyclopentyl-4-methylpiperidin-4-yl)anilino]-5-[(2R,3R)-2,3-dimethylpiperidin-1-yl]pyrazine-2-carbonitrile;4-cyclopropyl-2-fluorobenzoic acid;3,5-dichloropyrazine-2-carbonitrile
CID 158283964
5-[(2R,3R)-3-amino-2-methylpiperidin-1-yl]-3-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazine-2-carboxamide;3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[(2R,3S)-2-methyl-3-(2-oxobut-3-enyl)piperidin-1-yl]pyrazine-2-carboxamide
CID 158127702
3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[(3R)-3-[(5-fluoropyridine-3-carbonyl)amino]piperidin-1-yl]pyrazine-2-carboxamide
CID 118114674
3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[1-(cyclopropanecarbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]pyrazine-2-carboxamide
CID 123781939
5-[(2R,3R)-3-[(4-cyclopropylbenzoyl)amino]-2-methylpiperidin-1-yl]-3-[4-(4-methyl-3-oxopiperazin-1-yl)anilino]pyrazine-2-carboxamide
CID 135361944
3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[3-(propanoylamino)piperidin-1-yl]pyrazine-2-carboxamide
CID 118115244
3-[3-[2-oxo-3-(2,2,2-trifluoroethyl)imidazolidin-1-yl]piperidin-1-yl]-5-(4-piperidin-4-ylanilino)-1,2,4-triazine-6-carboxamide
CID 166452612

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1-cyclopentylpiperidin-4-yl)anilino]-3-[(2R,3R)-3-[[2-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-methylpiperidin-1-yl]-1,2,4-triazine-6-carboxamide?
The IUPAC name of 5-[4-(1-cyclopentylpiperidin-4-yl)anilino]-3-[(2R,3R)-3-[[2-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-methylpiperidin-1-yl]-1,2,4-triazine-6-carboxamide (CID 148990731) is 5-[4-(1-cyclopentylpiperidin-4-yl)anilino]-3-[(2R,3R)-3-[[2-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-methylpiperidin-1-yl]-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 5-[4-(1-cyclopentylpiperidin-4-yl)anilino]-3-[(2R,3R)-3-[[2-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-methylpiperidin-1-yl]-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 5-[4-(1-cyclopentylpiperidin-4-yl)anilino]-3-[(2R,3R)-3-[[2-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-methylpiperidin-1-yl]-1,2,4-triazine-6-carboxamide is C[C@@H]1[C@H](NC(=O)c2ccc(C(C)(C)O)cc2F)CCCN1c1nnc(C(N)=O)c(Nc2ccc(C3CCN(C4CCCC4)CC3)cc2)n1.
What is the InChIKey of 5-[4-(1-cyclopentylpiperidin-4-yl)anilino]-3-[(2R,3R)-3-[[2-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-methylpiperidin-1-yl]-1,2,4-triazine-6-carboxamide?
The InChIKey is PXQUBORLVJQZIT-YKGWIAGDSA-N. The full InChI is InChI=1S/C36H47FN8O3/c1-22-30(40-34(47)28-15-12-25(21-29(28)37)36(2,3)48)9-6-18-45(22)35-41-33(31(32(38)46)42-43-35)39-26-13-10-23(11-14-26)24-16-19-44(20-17-24)27-7-4-5-8-27/h10-15,21-22,24,27,30,48H,4-9,16-20H2,1-3H3,(H2,38,46)(H,40,47)(H,39,41,43)/t22-,30-/m1/s1.
What are the key properties of 5-[4-(1-cyclopentylpiperidin-4-yl)anilino]-3-[(2R,3R)-3-[[2-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-methylpiperidin-1-yl]-1,2,4-triazine-6-carboxamide?
5-[4-(1-cyclopentylpiperidin-4-yl)anilino]-3-[(2R,3R)-3-[[2-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-methylpiperidin-1-yl]-1,2,4-triazine-6-carboxamide has a molecular weight of 658.82 g/mol, XLogP of 4.99, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1-cyclopentylpiperidin-4-yl)anilino]-3-[(2R,3R)-3-[[2-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-methylpiperidin-1-yl]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 148990731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).