N-[(1S,2R)-2-hydroxycyclobutyl]-2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide

C20H18F3N5O3 — CID 151730800

IUPACN-[(1S,2R)-2-hydroxycyclobutyl]-2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide
SMILESCn1cc(-c2nc(C(=O)N[C@H]3CC[C@H]3O)cc(-c3ccc(OC(F)(F)F)cc3)n2)cn1
InChIInChI=1S/C20H18F3N5O3/c1-28-10-12(9-24-28)18-25-15(11-2-4-13(5-3-11)31-20(21,22)23)8-16(26-18)19(30)27-14-6-7-17(14)29/h2-5,8-10,14,17,29H,6-7H2,1H3,(H,27,30)/t14-,17+/m0/s1
InChIKeyRKMZUCFHCDOQRI-WMLDXEAASA-N
MW433.39 g/mol
LogP2.70
Rot. Bonds5

About N-[(1S,2R)-2-hydroxycyclobutyl]-2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide

N-[(1S,2R)-2-hydroxycyclobutyl]-2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide (PubChem CID 151730800) has the molecular formula C20H18F3N5O3 and a molecular weight of 433.39 g/mol. Its IUPAC name is N-[(1S,2R)-2-hydroxycyclobutyl]-2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-hydroxycyclobutyl]-2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide
PubChem CID151730800
Molecular FormulaC20H18F3N5O3
Molecular Weight433.39 g/mol
Exact Mass433.14
IUPAC NameN-[(1S,2R)-2-hydroxycyclobutyl]-2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide
SMILESCn1cc(-c2nc(C(=O)N[C@H]3CC[C@H]3O)cc(-c3ccc(OC(F)(F)F)cc3)n2)cn1
InChIInChI=1S/C20H18F3N5O3/c1-28-10-12(9-24-28)18-25-15(11-2-4-13(5-3-11)31-20(21,22)23)8-16(26-18)19(30)27-14-6-7-17(14)29/h2-5,8-10,14,17,29H,6-7H2,1H3,(H,27,30)/t14-,17+/m0/s1
InChIKeyRKMZUCFHCDOQRI-WMLDXEAASA-N
XLogP2.70
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.39
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-hydroxycyclobutyl]-2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide?
The IUPAC name of N-[(1S,2R)-2-hydroxycyclobutyl]-2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide (CID 151730800) is N-[(1S,2R)-2-hydroxycyclobutyl]-2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(1S,2R)-2-hydroxycyclobutyl]-2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide?
The canonical SMILES for N-[(1S,2R)-2-hydroxycyclobutyl]-2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide is Cn1cc(-c2nc(C(=O)N[C@H]3CC[C@H]3O)cc(-c3ccc(OC(F)(F)F)cc3)n2)cn1.
What is the InChIKey of N-[(1S,2R)-2-hydroxycyclobutyl]-2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide?
The InChIKey is RKMZUCFHCDOQRI-WMLDXEAASA-N. The full InChI is InChI=1S/C20H18F3N5O3/c1-28-10-12(9-24-28)18-25-15(11-2-4-13(5-3-11)31-20(21,22)23)8-16(26-18)19(30)27-14-6-7-17(14)29/h2-5,8-10,14,17,29H,6-7H2,1H3,(H,27,30)/t14-,17+/m0/s1.
What are the key properties of N-[(1S,2R)-2-hydroxycyclobutyl]-2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide?
N-[(1S,2R)-2-hydroxycyclobutyl]-2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide has a molecular weight of 433.39 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-hydroxycyclobutyl]-2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 151730800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).