N-[(3S,4R)-4-hydroxyoxolan-3-yl]-2-pyridin-3-yl-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide

C21H17F3N4O4 — CID 138634426

IUPACN-[(3S,4R)-4-hydroxyoxolan-3-yl]-2-pyridin-3-yl-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide
SMILESO=C(N[C@H]1COC[C@@H]1O)c1cc(-c2ccc(OC(F)(F)F)cc2)nc(-c2cccnc2)n1
InChIInChI=1S/C21H17F3N4O4/c22-21(23,24)32-14-5-3-12(4-6-14)15-8-16(20(30)28-17-10-31-11-18(17)29)27-19(26-15)13-2-1-7-25-9-13/h1-9,17-18,29H,10-11H2,(H,28,30)/t17-,18-/m0/s1
InChIKeyFMNNKDLHQKYITG-ROUUACIJSA-N
MW446.39 g/mol
LogP2.59
Rot. Bonds5

About N-[(3S,4R)-4-hydroxyoxolan-3-yl]-2-pyridin-3-yl-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide

N-[(3S,4R)-4-hydroxyoxolan-3-yl]-2-pyridin-3-yl-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide (PubChem CID 138634426) has the molecular formula C21H17F3N4O4 and a molecular weight of 446.39 g/mol. Its IUPAC name is N-[(3S,4R)-4-hydroxyoxolan-3-yl]-2-pyridin-3-yl-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-hydroxyoxolan-3-yl]-2-pyridin-3-yl-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide
PubChem CID138634426
Molecular FormulaC21H17F3N4O4
Molecular Weight446.39 g/mol
Exact Mass446.12
IUPAC NameN-[(3S,4R)-4-hydroxyoxolan-3-yl]-2-pyridin-3-yl-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide
SMILESO=C(N[C@H]1COC[C@@H]1O)c1cc(-c2ccc(OC(F)(F)F)cc2)nc(-c2cccnc2)n1
InChIInChI=1S/C21H17F3N4O4/c22-21(23,24)32-14-5-3-12(4-6-14)15-8-16(20(30)28-17-10-31-11-18(17)29)27-19(26-15)13-2-1-7-25-9-13/h1-9,17-18,29H,10-11H2,(H,28,30)/t17-,18-/m0/s1
InChIKeyFMNNKDLHQKYITG-ROUUACIJSA-N
XLogP2.59
TPSA106.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.39
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-hydroxyoxolan-3-yl]-2-pyridin-3-yl-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide?
The IUPAC name of N-[(3S,4R)-4-hydroxyoxolan-3-yl]-2-pyridin-3-yl-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide (CID 138634426) is N-[(3S,4R)-4-hydroxyoxolan-3-yl]-2-pyridin-3-yl-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(3S,4R)-4-hydroxyoxolan-3-yl]-2-pyridin-3-yl-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide?
The canonical SMILES for N-[(3S,4R)-4-hydroxyoxolan-3-yl]-2-pyridin-3-yl-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide is O=C(N[C@H]1COC[C@@H]1O)c1cc(-c2ccc(OC(F)(F)F)cc2)nc(-c2cccnc2)n1.
What is the InChIKey of N-[(3S,4R)-4-hydroxyoxolan-3-yl]-2-pyridin-3-yl-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide?
The InChIKey is FMNNKDLHQKYITG-ROUUACIJSA-N. The full InChI is InChI=1S/C21H17F3N4O4/c22-21(23,24)32-14-5-3-12(4-6-14)15-8-16(20(30)28-17-10-31-11-18(17)29)27-19(26-15)13-2-1-7-25-9-13/h1-9,17-18,29H,10-11H2,(H,28,30)/t17-,18-/m0/s1.
What are the key properties of N-[(3S,4R)-4-hydroxyoxolan-3-yl]-2-pyridin-3-yl-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide?
N-[(3S,4R)-4-hydroxyoxolan-3-yl]-2-pyridin-3-yl-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide has a molecular weight of 446.39 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-hydroxyoxolan-3-yl]-2-pyridin-3-yl-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 138634426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).