5-[(3R)-3-[[[3-chloro-5-(trifluoromethyl)phenyl]-methylcarbamoyl]amino]piperidin-1-yl]-3-(oxan-4-ylamino)pyrazine-2-carboxamide

C24H29ClF3N7O3 — CID 118115758

IUPAC5-[(3R)-3-[[[3-chloro-5-(trifluoromethyl)phenyl]-methylcarbamoyl]amino]piperidin-1-yl]-3-(oxan-4-ylamino)pyrazine-2-carboxamide
SMILESCN(C(=O)N[C@@H]1CCCN(c2cnc(C(N)=O)c(NC3CCOCC3)n2)C1)c1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C24H29ClF3N7O3/c1-34(18-10-14(24(26,27)28)9-15(25)11-18)23(37)32-17-3-2-6-35(13-17)19-12-30-20(21(29)36)22(33-19)31-16-4-7-38-8-5-16/h9-12,16-17H,2-8,13H2,1H3,(H2,29,36)(H,31,33)(H,32,37)/t17-/m1/s1
InChIKeyZZGUVHFJJYZZLI-QGZVFWFLSA-N
MW555.99 g/mol
LogP3.65
Rot. Bonds6

About 5-[(3R)-3-[[[3-chloro-5-(trifluoromethyl)phenyl]-methylcarbamoyl]amino]piperidin-1-yl]-3-(oxan-4-ylamino)pyrazine-2-carboxamide

5-[(3R)-3-[[[3-chloro-5-(trifluoromethyl)phenyl]-methylcarbamoyl]amino]piperidin-1-yl]-3-(oxan-4-ylamino)pyrazine-2-carboxamide (PubChem CID 118115758) has the molecular formula C24H29ClF3N7O3 and a molecular weight of 555.99 g/mol. Its IUPAC name is 5-[(3R)-3-[[[3-chloro-5-(trifluoromethyl)phenyl]-methylcarbamoyl]amino]piperidin-1-yl]-3-(oxan-4-ylamino)pyrazine-2-carboxamide.

Molecular Properties

Compound Name5-[(3R)-3-[[[3-chloro-5-(trifluoromethyl)phenyl]-methylcarbamoyl]amino]piperidin-1-yl]-3-(oxan-4-ylamino)pyrazine-2-carboxamide
PubChem CID118115758
Molecular FormulaC24H29ClF3N7O3
Molecular Weight555.99 g/mol
Exact Mass555.20
IUPAC Name5-[(3R)-3-[[[3-chloro-5-(trifluoromethyl)phenyl]-methylcarbamoyl]amino]piperidin-1-yl]-3-(oxan-4-ylamino)pyrazine-2-carboxamide
SMILESCN(C(=O)N[C@@H]1CCCN(c2cnc(C(N)=O)c(NC3CCOCC3)n2)C1)c1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C24H29ClF3N7O3/c1-34(18-10-14(24(26,27)28)9-15(25)11-18)23(37)32-17-3-2-6-35(13-17)19-12-30-20(21(29)36)22(33-19)31-16-4-7-38-8-5-16/h9-12,16-17H,2-8,13H2,1H3,(H2,29,36)(H,31,33)(H,32,37)/t17-/m1/s1
InChIKeyZZGUVHFJJYZZLI-QGZVFWFLSA-N
XLogP3.65
TPSA125.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.99
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-(2-cyanopropan-2-yl)anilino]-5-[(3R)-3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide
CID 118114665
3-[4-(1-amino-2-methyl-1-oxopropan-2-yl)anilino]-5-[3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide
CID 118114795
3-(4-cyclohexylanilino)-5-[(3R)-3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide
CID 118115170
5-[(3R)-3-(dimethylcarbamoylamino)piperidin-1-yl]-3-[(1-methyl-2-oxo-4-pyridinyl)amino]pyrazine-2-carboxamide
CID 118115089
5-(3-acetamidopiperidin-1-yl)-3-(4-fluoroanilino)pyrazine-2-carboxamide
CID 123243171
5-[3-(dimethylcarbamoylamino)piperidin-1-yl]-3-[4-(1-propanoylpiperidin-4-yl)anilino]pyrazine-2-carboxamide
CID 118114616
3-[4-(1-carbamoylcyclopropyl)anilino]-5-[(3R)-3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide
CID 118114726
3-[4-(1-cyclobutylpiperidin-4-yl)anilino]-5-[3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide
CID 118114897
3-[4-(1-carbamoylcyclopropyl)anilino]-5-[(3S)-3-[2-(3-chloro-N,5-dimethylanilino)-2-oxoethyl]piperidin-1-yl]pyrazine-2-carboxamide
CID 152784455
tert-butyl N-[(3R)-1-(6-chloro-5-cyanopyrazin-2-yl)piperidin-3-yl]carbamate;2-[(3S)-1-(6-chloro-5-cyanopyrazin-2-yl)piperidin-3-yl]-N-methyl-N-phenylacetamide;2-[(3S)-1-[5-cyano-6-(cyclopropylamino)pyrazin-2-yl]piperidin-3-yl]-N-methyl-N-phenylacetamide;3-(cyclopropylamino)-5-[(3S)-3-[2-(N-methylanilino)-2-oxoethyl]piperidin-1-yl]pyrazine-2-carboxamide
CID 159901108
3-[4-(1-cyclopentylpiperidin-4-yl)oxyanilino]-5-[(3R)-3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide
CID 145201117
3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[(3R)-3-(dimethylcarbamoylamino)azepan-1-yl]pyrazine-2-carboxamide
CID 118114936

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-3-[[[3-chloro-5-(trifluoromethyl)phenyl]-methylcarbamoyl]amino]piperidin-1-yl]-3-(oxan-4-ylamino)pyrazine-2-carboxamide?
The IUPAC name of 5-[(3R)-3-[[[3-chloro-5-(trifluoromethyl)phenyl]-methylcarbamoyl]amino]piperidin-1-yl]-3-(oxan-4-ylamino)pyrazine-2-carboxamide (CID 118115758) is 5-[(3R)-3-[[[3-chloro-5-(trifluoromethyl)phenyl]-methylcarbamoyl]amino]piperidin-1-yl]-3-(oxan-4-ylamino)pyrazine-2-carboxamide.
What is the SMILES notation for 5-[(3R)-3-[[[3-chloro-5-(trifluoromethyl)phenyl]-methylcarbamoyl]amino]piperidin-1-yl]-3-(oxan-4-ylamino)pyrazine-2-carboxamide?
The canonical SMILES for 5-[(3R)-3-[[[3-chloro-5-(trifluoromethyl)phenyl]-methylcarbamoyl]amino]piperidin-1-yl]-3-(oxan-4-ylamino)pyrazine-2-carboxamide is CN(C(=O)N[C@@H]1CCCN(c2cnc(C(N)=O)c(NC3CCOCC3)n2)C1)c1cc(Cl)cc(C(F)(F)F)c1.
What is the InChIKey of 5-[(3R)-3-[[[3-chloro-5-(trifluoromethyl)phenyl]-methylcarbamoyl]amino]piperidin-1-yl]-3-(oxan-4-ylamino)pyrazine-2-carboxamide?
The InChIKey is ZZGUVHFJJYZZLI-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H29ClF3N7O3/c1-34(18-10-14(24(26,27)28)9-15(25)11-18)23(37)32-17-3-2-6-35(13-17)19-12-30-20(21(29)36)22(33-19)31-16-4-7-38-8-5-16/h9-12,16-17H,2-8,13H2,1H3,(H2,29,36)(H,31,33)(H,32,37)/t17-/m1/s1.
What are the key properties of 5-[(3R)-3-[[[3-chloro-5-(trifluoromethyl)phenyl]-methylcarbamoyl]amino]piperidin-1-yl]-3-(oxan-4-ylamino)pyrazine-2-carboxamide?
5-[(3R)-3-[[[3-chloro-5-(trifluoromethyl)phenyl]-methylcarbamoyl]amino]piperidin-1-yl]-3-(oxan-4-ylamino)pyrazine-2-carboxamide has a molecular weight of 555.99 g/mol, XLogP of 3.65, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-3-[[[3-chloro-5-(trifluoromethyl)phenyl]-methylcarbamoyl]amino]piperidin-1-yl]-3-(oxan-4-ylamino)pyrazine-2-carboxamide is sourced from PubChem (CID 118115758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).