5-[2-[(6S)-6-methyl-1-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]ethynyl]pyridin-2-amine

C21H17F3N4O — CID 151344776

IUPAC5-[2-[(6S)-6-methyl-1-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]ethynyl]pyridin-2-amine
SMILESC[C@H]1Cc2c(c(C#Cc3ccc(N)nc3)nn2-c2ccc(C(F)(F)F)cc2)CO1
InChIInChI=1S/C21H17F3N4O/c1-13-10-19-17(12-29-13)18(8-2-14-3-9-20(25)26-11-14)27-28(19)16-6-4-15(5-7-16)21(22,23)24/h3-7,9,11,13H,10,12H2,1H3,(H2,25,26)/t13-/m0/s1
InChIKeyOLFNTGNNQQDPCY-ZDUSSCGKSA-N
MW398.39 g/mol
LogP3.73
Rot. Bonds1

About 5-[2-[(6S)-6-methyl-1-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]ethynyl]pyridin-2-amine

5-[2-[(6S)-6-methyl-1-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]ethynyl]pyridin-2-amine (PubChem CID 151344776) has the molecular formula C21H17F3N4O and a molecular weight of 398.39 g/mol. Its IUPAC name is 5-[2-[(6S)-6-methyl-1-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]ethynyl]pyridin-2-amine.

Molecular Properties

Compound Name5-[2-[(6S)-6-methyl-1-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]ethynyl]pyridin-2-amine
PubChem CID151344776
Molecular FormulaC21H17F3N4O
Molecular Weight398.39 g/mol
Exact Mass398.14
IUPAC Name5-[2-[(6S)-6-methyl-1-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]ethynyl]pyridin-2-amine
SMILESC[C@H]1Cc2c(c(C#Cc3ccc(N)nc3)nn2-c2ccc(C(F)(F)F)cc2)CO1
InChIInChI=1S/C21H17F3N4O/c1-13-10-19-17(12-29-13)18(8-2-14-3-9-20(25)26-11-14)27-28(19)16-6-4-15(5-7-16)21(22,23)24/h3-7,9,11,13H,10,12H2,1H3,(H2,25,26)/t13-/m0/s1
InChIKeyOLFNTGNNQQDPCY-ZDUSSCGKSA-N
XLogP3.73
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-[2-[(6S)-6-methyl-1-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]ethynyl]pyridin-2-amine 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 5-[2-[(6S)-6-methyl-1-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]ethynyl]pyridin-2-amine?
The IUPAC name of 5-[2-[(6S)-6-methyl-1-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]ethynyl]pyridin-2-amine (CID 151344776) is 5-[2-[(6S)-6-methyl-1-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]ethynyl]pyridin-2-amine.
What is the SMILES notation for 5-[2-[(6S)-6-methyl-1-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]ethynyl]pyridin-2-amine?
The canonical SMILES for 5-[2-[(6S)-6-methyl-1-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]ethynyl]pyridin-2-amine is C[C@H]1Cc2c(c(C#Cc3ccc(N)nc3)nn2-c2ccc(C(F)(F)F)cc2)CO1.
What is the InChIKey of 5-[2-[(6S)-6-methyl-1-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]ethynyl]pyridin-2-amine?
The InChIKey is OLFNTGNNQQDPCY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H17F3N4O/c1-13-10-19-17(12-29-13)18(8-2-14-3-9-20(25)26-11-14)27-28(19)16-6-4-15(5-7-16)21(22,23)24/h3-7,9,11,13H,10,12H2,1H3,(H2,25,26)/t13-/m0/s1.
What are the key properties of 5-[2-[(6S)-6-methyl-1-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]ethynyl]pyridin-2-amine?
5-[2-[(6S)-6-methyl-1-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]ethynyl]pyridin-2-amine has a molecular weight of 398.39 g/mol, XLogP of 3.73, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(6S)-6-methyl-1-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]ethynyl]pyridin-2-amine is sourced from PubChem (CID 151344776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).