N-[(2S)-1-hydroxypropan-2-yl]-2-pyridin-3-yl-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide

C20H17F3N4O3 — CID 138634553

IUPACN-[(2S)-1-hydroxypropan-2-yl]-2-pyridin-3-yl-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide
SMILESC[C@@H](CO)NC(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)nc(-c2cccnc2)n1
InChIInChI=1S/C20H17F3N4O3/c1-12(11-28)25-19(29)17-9-16(26-18(27-17)14-3-2-8-24-10-14)13-4-6-15(7-5-13)30-20(21,22)23/h2-10,12,28H,11H2,1H3,(H,25,29)/t12-/m0/s1
InChIKeyCSSGBPKFVJOAIZ-LBPRGKRZSA-N
MW418.38 g/mol
LogP3.21
Rot. Bonds6

About N-[(2S)-1-hydroxypropan-2-yl]-2-pyridin-3-yl-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide

N-[(2S)-1-hydroxypropan-2-yl]-2-pyridin-3-yl-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide (PubChem CID 138634553) has the molecular formula C20H17F3N4O3 and a molecular weight of 418.38 g/mol. Its IUPAC name is N-[(2S)-1-hydroxypropan-2-yl]-2-pyridin-3-yl-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-hydroxypropan-2-yl]-2-pyridin-3-yl-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide
PubChem CID138634553
Molecular FormulaC20H17F3N4O3
Molecular Weight418.38 g/mol
Exact Mass418.13
IUPAC NameN-[(2S)-1-hydroxypropan-2-yl]-2-pyridin-3-yl-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide
SMILESC[C@@H](CO)NC(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)nc(-c2cccnc2)n1
InChIInChI=1S/C20H17F3N4O3/c1-12(11-28)25-19(29)17-9-16(26-18(27-17)14-3-2-8-24-10-14)13-4-6-15(7-5-13)30-20(21,22)23/h2-10,12,28H,11H2,1H3,(H,25,29)/t12-/m0/s1
InChIKeyCSSGBPKFVJOAIZ-LBPRGKRZSA-N
XLogP3.21
TPSA97.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.38
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-hydroxypropan-2-yl]-2-pyridin-3-yl-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide?
The IUPAC name of N-[(2S)-1-hydroxypropan-2-yl]-2-pyridin-3-yl-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide (CID 138634553) is N-[(2S)-1-hydroxypropan-2-yl]-2-pyridin-3-yl-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(2S)-1-hydroxypropan-2-yl]-2-pyridin-3-yl-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide?
The canonical SMILES for N-[(2S)-1-hydroxypropan-2-yl]-2-pyridin-3-yl-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide is C[C@@H](CO)NC(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)nc(-c2cccnc2)n1.
What is the InChIKey of N-[(2S)-1-hydroxypropan-2-yl]-2-pyridin-3-yl-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide?
The InChIKey is CSSGBPKFVJOAIZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H17F3N4O3/c1-12(11-28)25-19(29)17-9-16(26-18(27-17)14-3-2-8-24-10-14)13-4-6-15(7-5-13)30-20(21,22)23/h2-10,12,28H,11H2,1H3,(H,25,29)/t12-/m0/s1.
What are the key properties of N-[(2S)-1-hydroxypropan-2-yl]-2-pyridin-3-yl-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide?
N-[(2S)-1-hydroxypropan-2-yl]-2-pyridin-3-yl-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide has a molecular weight of 418.38 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-hydroxypropan-2-yl]-2-pyridin-3-yl-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 138634553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).