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

C25H24ClF4N7O2 — CID 118115091

IUPAC5-[(3R)-3-[[[3-chloro-5-(trifluoromethyl)phenyl]-methylcarbamoyl]amino]piperidin-1-yl]-3-(4-fluoroanilino)pyrazine-2-carboxamide
SMILESCN(C(=O)N[C@@H]1CCCN(c2cnc(C(N)=O)c(Nc3ccc(F)cc3)n2)C1)c1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C25H24ClF4N7O2/c1-36(19-10-14(25(28,29)30)9-15(26)11-19)24(39)34-18-3-2-8-37(13-18)20-12-32-21(22(31)38)23(35-20)33-17-6-4-16(27)5-7-17/h4-7,9-12,18H,2-3,8,13H2,1H3,(H2,31,38)(H,33,35)(H,34,39)/t18-/m1/s1
InChIKeyDZTBHDMRYDNZDX-GOSISDBHSA-N
MW565.96 g/mol
LogP4.95
Rot. Bonds6

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

5-[(3R)-3-[[[3-chloro-5-(trifluoromethyl)phenyl]-methylcarbamoyl]amino]piperidin-1-yl]-3-(4-fluoroanilino)pyrazine-2-carboxamide (PubChem CID 118115091) has the molecular formula C25H24ClF4N7O2 and a molecular weight of 565.96 g/mol. Its IUPAC name is 5-[(3R)-3-[[[3-chloro-5-(trifluoromethyl)phenyl]-methylcarbamoyl]amino]piperidin-1-yl]-3-(4-fluoroanilino)pyrazine-2-carboxamide.

Molecular Properties

Compound Name5-[(3R)-3-[[[3-chloro-5-(trifluoromethyl)phenyl]-methylcarbamoyl]amino]piperidin-1-yl]-3-(4-fluoroanilino)pyrazine-2-carboxamide
PubChem CID118115091
Molecular FormulaC25H24ClF4N7O2
Molecular Weight565.96 g/mol
Exact Mass565.16
IUPAC Name5-[(3R)-3-[[[3-chloro-5-(trifluoromethyl)phenyl]-methylcarbamoyl]amino]piperidin-1-yl]-3-(4-fluoroanilino)pyrazine-2-carboxamide
SMILESCN(C(=O)N[C@@H]1CCCN(c2cnc(C(N)=O)c(Nc3ccc(F)cc3)n2)C1)c1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C25H24ClF4N7O2/c1-36(19-10-14(25(28,29)30)9-15(26)11-19)24(39)34-18-3-2-8-37(13-18)20-12-32-21(22(31)38)23(35-20)33-17-6-4-16(27)5-7-17/h4-7,9-12,18H,2-3,8,13H2,1H3,(H2,31,38)(H,33,35)(H,34,39)/t18-/m1/s1
InChIKeyDZTBHDMRYDNZDX-GOSISDBHSA-N
XLogP4.95
TPSA116.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.96
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-3-[[[3-chloro-5-(trifluoromethyl)phenyl]-methylcarbamoyl]amino]piperidin-1-yl]-3-(4-fluoroanilino)pyrazine-2-carboxamide?
The IUPAC name of 5-[(3R)-3-[[[3-chloro-5-(trifluoromethyl)phenyl]-methylcarbamoyl]amino]piperidin-1-yl]-3-(4-fluoroanilino)pyrazine-2-carboxamide (CID 118115091) is 5-[(3R)-3-[[[3-chloro-5-(trifluoromethyl)phenyl]-methylcarbamoyl]amino]piperidin-1-yl]-3-(4-fluoroanilino)pyrazine-2-carboxamide.
What is the SMILES notation for 5-[(3R)-3-[[[3-chloro-5-(trifluoromethyl)phenyl]-methylcarbamoyl]amino]piperidin-1-yl]-3-(4-fluoroanilino)pyrazine-2-carboxamide?
The canonical SMILES for 5-[(3R)-3-[[[3-chloro-5-(trifluoromethyl)phenyl]-methylcarbamoyl]amino]piperidin-1-yl]-3-(4-fluoroanilino)pyrazine-2-carboxamide is CN(C(=O)N[C@@H]1CCCN(c2cnc(C(N)=O)c(Nc3ccc(F)cc3)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-(4-fluoroanilino)pyrazine-2-carboxamide?
The InChIKey is DZTBHDMRYDNZDX-GOSISDBHSA-N. The full InChI is InChI=1S/C25H24ClF4N7O2/c1-36(19-10-14(25(28,29)30)9-15(26)11-19)24(39)34-18-3-2-8-37(13-18)20-12-32-21(22(31)38)23(35-20)33-17-6-4-16(27)5-7-17/h4-7,9-12,18H,2-3,8,13H2,1H3,(H2,31,38)(H,33,35)(H,34,39)/t18-/m1/s1.
What are the key properties of 5-[(3R)-3-[[[3-chloro-5-(trifluoromethyl)phenyl]-methylcarbamoyl]amino]piperidin-1-yl]-3-(4-fluoroanilino)pyrazine-2-carboxamide?
5-[(3R)-3-[[[3-chloro-5-(trifluoromethyl)phenyl]-methylcarbamoyl]amino]piperidin-1-yl]-3-(4-fluoroanilino)pyrazine-2-carboxamide has a molecular weight of 565.96 g/mol, XLogP of 4.95, 6 rotatable bonds, 3 hydrogen bond donors, and 6 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-(4-fluoroanilino)pyrazine-2-carboxamide is sourced from PubChem (CID 118115091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).