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

C19H18ClF3N6O2 — CID 71087563

IUPACN-[4-[(2S)-morpholin-2-yl]phenyl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]pyrazole-3-carboxamide;hydrochloride
SMILESCl.O=C(Nc1ccc([C@H]2CNCCO2)cc1)c1ccn(-c2ccnc(C(F)(F)F)n2)n1
InChIInChI=1S/C19H17F3N6O2.ClH/c20-19(21,22)18-24-7-5-16(26-18)28-9-6-14(27-28)17(29)25-13-3-1-12(2-4-13)15-11-23-8-10-30-15;/h1-7,9,15,23H,8,10-11H2,(H,25,29);1H/t15-;/m1./s1
InChIKeyLDTMDAXTIIYCCP-XFULWGLBSA-N
MW454.84 g/mol
LogP3.02
Rot. Bonds4

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

N-[4-[(2S)-morpholin-2-yl]phenyl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]pyrazole-3-carboxamide;hydrochloride (PubChem CID 71087563) has the molecular formula C19H18ClF3N6O2 and a molecular weight of 454.84 g/mol. Its IUPAC name is N-[4-[(2S)-morpholin-2-yl]phenyl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]pyrazole-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[(2S)-morpholin-2-yl]phenyl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]pyrazole-3-carboxamide;hydrochloride
PubChem CID71087563
Molecular FormulaC19H18ClF3N6O2
Molecular Weight454.84 g/mol
Exact Mass454.11
IUPAC NameN-[4-[(2S)-morpholin-2-yl]phenyl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]pyrazole-3-carboxamide;hydrochloride
SMILESCl.O=C(Nc1ccc([C@H]2CNCCO2)cc1)c1ccn(-c2ccnc(C(F)(F)F)n2)n1
InChIInChI=1S/C19H17F3N6O2.ClH/c20-19(21,22)18-24-7-5-16(26-18)28-9-6-14(27-28)17(29)25-13-3-1-12(2-4-13)15-11-23-8-10-30-15;/h1-7,9,15,23H,8,10-11H2,(H,25,29);1H/t15-;/m1./s1
InChIKeyLDTMDAXTIIYCCP-XFULWGLBSA-N
XLogP3.02
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.84
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S)-morpholin-2-yl]phenyl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]pyrazole-3-carboxamide;hydrochloride?
The IUPAC name of N-[4-[(2S)-morpholin-2-yl]phenyl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]pyrazole-3-carboxamide;hydrochloride (CID 71087563) is N-[4-[(2S)-morpholin-2-yl]phenyl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]pyrazole-3-carboxamide;hydrochloride.
What is the SMILES notation for N-[4-[(2S)-morpholin-2-yl]phenyl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]pyrazole-3-carboxamide;hydrochloride?
The canonical SMILES for N-[4-[(2S)-morpholin-2-yl]phenyl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]pyrazole-3-carboxamide;hydrochloride is Cl.O=C(Nc1ccc([C@H]2CNCCO2)cc1)c1ccn(-c2ccnc(C(F)(F)F)n2)n1.
What is the InChIKey of N-[4-[(2S)-morpholin-2-yl]phenyl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]pyrazole-3-carboxamide;hydrochloride?
The InChIKey is LDTMDAXTIIYCCP-XFULWGLBSA-N. The full InChI is InChI=1S/C19H17F3N6O2.ClH/c20-19(21,22)18-24-7-5-16(26-18)28-9-6-14(27-28)17(29)25-13-3-1-12(2-4-13)15-11-23-8-10-30-15;/h1-7,9,15,23H,8,10-11H2,(H,25,29);1H/t15-;/m1./s1.
What are the key properties of N-[4-[(2S)-morpholin-2-yl]phenyl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]pyrazole-3-carboxamide;hydrochloride?
N-[4-[(2S)-morpholin-2-yl]phenyl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]pyrazole-3-carboxamide;hydrochloride has a molecular weight of 454.84 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S)-morpholin-2-yl]phenyl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]pyrazole-3-carboxamide;hydrochloride is sourced from PubChem (CID 71087563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).