N-[3-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-1-[6-(trifluoromethyl)pyrimidin-4-yl]pyrazole-4-carboxamide

C19H16F4N6O2 — CID 71086718

IUPACN-[3-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-1-[6-(trifluoromethyl)pyrimidin-4-yl]pyrazole-4-carboxamide
SMILESO=C(Nc1ccc([C@H]2CNCCO2)c(F)c1)c1cnn(-c2cc(C(F)(F)F)ncn2)c1
InChIInChI=1S/C19H16F4N6O2/c20-14-5-12(1-2-13(14)15-8-24-3-4-31-15)28-18(30)11-7-27-29(9-11)17-6-16(19(21,22)23)25-10-26-17/h1-2,5-7,9-10,15,24H,3-4,8H2,(H,28,30)/t15-/m1/s1
InChIKeyIEJAPGJVISBEIO-OAHLLOKOSA-N
MW436.37 g/mol
LogP2.73
Rot. Bonds4

About N-[3-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-1-[6-(trifluoromethyl)pyrimidin-4-yl]pyrazole-4-carboxamide

N-[3-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-1-[6-(trifluoromethyl)pyrimidin-4-yl]pyrazole-4-carboxamide (PubChem CID 71086718) has the molecular formula C19H16F4N6O2 and a molecular weight of 436.37 g/mol. Its IUPAC name is N-[3-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-1-[6-(trifluoromethyl)pyrimidin-4-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-1-[6-(trifluoromethyl)pyrimidin-4-yl]pyrazole-4-carboxamide
PubChem CID71086718
Molecular FormulaC19H16F4N6O2
Molecular Weight436.37 g/mol
Exact Mass436.13
IUPAC NameN-[3-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-1-[6-(trifluoromethyl)pyrimidin-4-yl]pyrazole-4-carboxamide
SMILESO=C(Nc1ccc([C@H]2CNCCO2)c(F)c1)c1cnn(-c2cc(C(F)(F)F)ncn2)c1
InChIInChI=1S/C19H16F4N6O2/c20-14-5-12(1-2-13(14)15-8-24-3-4-31-15)28-18(30)11-7-27-29(9-11)17-6-16(19(21,22)23)25-10-26-17/h1-2,5-7,9-10,15,24H,3-4,8H2,(H,28,30)/t15-/m1/s1
InChIKeyIEJAPGJVISBEIO-OAHLLOKOSA-N
XLogP2.73
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.37
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-1-[6-(trifluoromethyl)pyrimidin-4-yl]pyrazole-4-carboxamide?
The IUPAC name of N-[3-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-1-[6-(trifluoromethyl)pyrimidin-4-yl]pyrazole-4-carboxamide (CID 71086718) is N-[3-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-1-[6-(trifluoromethyl)pyrimidin-4-yl]pyrazole-4-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-1-[6-(trifluoromethyl)pyrimidin-4-yl]pyrazole-4-carboxamide?
The canonical SMILES for N-[3-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-1-[6-(trifluoromethyl)pyrimidin-4-yl]pyrazole-4-carboxamide is O=C(Nc1ccc([C@H]2CNCCO2)c(F)c1)c1cnn(-c2cc(C(F)(F)F)ncn2)c1.
What is the InChIKey of N-[3-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-1-[6-(trifluoromethyl)pyrimidin-4-yl]pyrazole-4-carboxamide?
The InChIKey is IEJAPGJVISBEIO-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H16F4N6O2/c20-14-5-12(1-2-13(14)15-8-24-3-4-31-15)28-18(30)11-7-27-29(9-11)17-6-16(19(21,22)23)25-10-26-17/h1-2,5-7,9-10,15,24H,3-4,8H2,(H,28,30)/t15-/m1/s1.
What are the key properties of N-[3-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-1-[6-(trifluoromethyl)pyrimidin-4-yl]pyrazole-4-carboxamide?
N-[3-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-1-[6-(trifluoromethyl)pyrimidin-4-yl]pyrazole-4-carboxamide has a molecular weight of 436.37 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-1-[6-(trifluoromethyl)pyrimidin-4-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 71086718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).