(3S)-N-(2-hydroxyethyl)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]-N-methylpyrrolidine-1-carboxamide

C22H27F3N6O4 — CID 57495298

IUPAC(3S)-N-(2-hydroxyethyl)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]-N-methylpyrrolidine-1-carboxamide
SMILESCOc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)N(C)CCO)C4)c3C2)cc1C(F)(F)F
InChIInChI=1S/C22H27F3N6O4/c1-29(7-8-32)21(33)31-5-3-15(11-31)35-19-16-12-30(6-4-18(16)27-13-28-19)14-9-17(22(23,24)25)20(34-2)26-10-14/h9-10,13,15,32H,3-8,11-12H2,1-2H3/t15-/m0/s1
InChIKeyHZMUAIHRIYXMNG-HNNXBMFYSA-N
MW496.49 g/mol
LogP1.96
Rot. Bonds6

About (3S)-N-(2-hydroxyethyl)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]-N-methylpyrrolidine-1-carboxamide

(3S)-N-(2-hydroxyethyl)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]-N-methylpyrrolidine-1-carboxamide (PubChem CID 57495298) has the molecular formula C22H27F3N6O4 and a molecular weight of 496.49 g/mol. Its IUPAC name is (3S)-N-(2-hydroxyethyl)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]-N-methylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-(2-hydroxyethyl)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]-N-methylpyrrolidine-1-carboxamide
PubChem CID57495298
Molecular FormulaC22H27F3N6O4
Molecular Weight496.49 g/mol
Exact Mass496.20
IUPAC Name(3S)-N-(2-hydroxyethyl)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]-N-methylpyrrolidine-1-carboxamide
SMILESCOc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)N(C)CCO)C4)c3C2)cc1C(F)(F)F
InChIInChI=1S/C22H27F3N6O4/c1-29(7-8-32)21(33)31-5-3-15(11-31)35-19-16-12-30(6-4-18(16)27-13-28-19)14-9-17(22(23,24)25)20(34-2)26-10-14/h9-10,13,15,32H,3-8,11-12H2,1-2H3/t15-/m0/s1
InChIKeyHZMUAIHRIYXMNG-HNNXBMFYSA-N
XLogP1.96
TPSA104.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.49
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3S)-N-(2-hydroxyethyl)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]-N-methylpyrrolidine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2-hydroxyethyl)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]-N-methylpyrrolidine-1-carboxamide?
The IUPAC name of (3S)-N-(2-hydroxyethyl)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]-N-methylpyrrolidine-1-carboxamide (CID 57495298) is (3S)-N-(2-hydroxyethyl)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]-N-methylpyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-N-(2-hydroxyethyl)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]-N-methylpyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-N-(2-hydroxyethyl)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]-N-methylpyrrolidine-1-carboxamide is COc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)N(C)CCO)C4)c3C2)cc1C(F)(F)F.
What is the InChIKey of (3S)-N-(2-hydroxyethyl)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]-N-methylpyrrolidine-1-carboxamide?
The InChIKey is HZMUAIHRIYXMNG-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H27F3N6O4/c1-29(7-8-32)21(33)31-5-3-15(11-31)35-19-16-12-30(6-4-18(16)27-13-28-19)14-9-17(22(23,24)25)20(34-2)26-10-14/h9-10,13,15,32H,3-8,11-12H2,1-2H3/t15-/m0/s1.
What are the key properties of (3S)-N-(2-hydroxyethyl)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]-N-methylpyrrolidine-1-carboxamide?
(3S)-N-(2-hydroxyethyl)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]-N-methylpyrrolidine-1-carboxamide has a molecular weight of 496.49 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2-hydroxyethyl)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]-N-methylpyrrolidine-1-carboxamide is sourced from PubChem (CID 57495298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).