N-ethyl-2-methyl-2-[(3S)-3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydropyrazol-2-yl]propanamide

C16H24F3N7O — CID 146292947

IUPACN-ethyl-2-methyl-2-[(3S)-3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydropyrazol-2-yl]propanamide
SMILESCCNC(=O)C(C)(C)N1N=CC(Nc2ncc(C(F)(F)F)c(NC)n2)[C@@H]1C
InChIInChI=1S/C16H24F3N7O/c1-6-21-13(27)15(3,4)26-9(2)11(8-23-26)24-14-22-7-10(16(17,18)19)12(20-5)25-14/h7-9,11H,6H2,1-5H3,(H,21,27)(H2,20,22,24,25)/t9-,11?/m0/s1
InChIKeyAWUDMWUCBGCKQK-FTNKSUMCSA-N
MW387.41 g/mol
LogP1.92
Rot. Bonds6

About N-ethyl-2-methyl-2-[(3S)-3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydropyrazol-2-yl]propanamide

N-ethyl-2-methyl-2-[(3S)-3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydropyrazol-2-yl]propanamide (PubChem CID 146292947) has the molecular formula C16H24F3N7O and a molecular weight of 387.41 g/mol. Its IUPAC name is N-ethyl-2-methyl-2-[(3S)-3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydropyrazol-2-yl]propanamide.

Molecular Properties

Compound NameN-ethyl-2-methyl-2-[(3S)-3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydropyrazol-2-yl]propanamide
PubChem CID146292947
Molecular FormulaC16H24F3N7O
Molecular Weight387.41 g/mol
Exact Mass387.20
IUPAC NameN-ethyl-2-methyl-2-[(3S)-3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydropyrazol-2-yl]propanamide
SMILESCCNC(=O)C(C)(C)N1N=CC(Nc2ncc(C(F)(F)F)c(NC)n2)[C@@H]1C
InChIInChI=1S/C16H24F3N7O/c1-6-21-13(27)15(3,4)26-9(2)11(8-23-26)24-14-22-7-10(16(17,18)19)12(20-5)25-14/h7-9,11H,6H2,1-5H3,(H,21,27)(H2,20,22,24,25)/t9-,11?/m0/s1
InChIKeyAWUDMWUCBGCKQK-FTNKSUMCSA-N
XLogP1.92
TPSA94.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-methyl-2-[(3S)-3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydropyrazol-2-yl]propanamide?
The IUPAC name of N-ethyl-2-methyl-2-[(3S)-3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydropyrazol-2-yl]propanamide (CID 146292947) is N-ethyl-2-methyl-2-[(3S)-3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydropyrazol-2-yl]propanamide.
What is the SMILES notation for N-ethyl-2-methyl-2-[(3S)-3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydropyrazol-2-yl]propanamide?
The canonical SMILES for N-ethyl-2-methyl-2-[(3S)-3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydropyrazol-2-yl]propanamide is CCNC(=O)C(C)(C)N1N=CC(Nc2ncc(C(F)(F)F)c(NC)n2)[C@@H]1C.
What is the InChIKey of N-ethyl-2-methyl-2-[(3S)-3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydropyrazol-2-yl]propanamide?
The InChIKey is AWUDMWUCBGCKQK-FTNKSUMCSA-N. The full InChI is InChI=1S/C16H24F3N7O/c1-6-21-13(27)15(3,4)26-9(2)11(8-23-26)24-14-22-7-10(16(17,18)19)12(20-5)25-14/h7-9,11H,6H2,1-5H3,(H,21,27)(H2,20,22,24,25)/t9-,11?/m0/s1.
What are the key properties of N-ethyl-2-methyl-2-[(3S)-3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydropyrazol-2-yl]propanamide?
N-ethyl-2-methyl-2-[(3S)-3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydropyrazol-2-yl]propanamide has a molecular weight of 387.41 g/mol, XLogP of 1.92, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-methyl-2-[(3S)-3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydropyrazol-2-yl]propanamide is sourced from PubChem (CID 146292947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).