N-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-3-[3-(trifluoromethyl)phenyl]propanamide;hydrochloride

C30H26ClF3N6O2 — CID 75201529

IUPACN-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-3-[3-(trifluoromethyl)phenyl]propanamide;hydrochloride
SMILESCl.Cn1c(-c2nc(N)ncc2C#Cc2cccc(NC(=O)CCc3cccc(C(F)(F)F)c3)c2)cc2c1CCNC2=O
InChIInChI=1S/C30H25F3N6O2.ClH/c1-39-24-12-13-35-28(41)23(24)16-25(39)27-20(17-36-29(34)38-27)10-8-19-5-3-7-22(15-19)37-26(40)11-9-18-4-2-6-21(14-18)30(31,32)33;/h2-7,14-17H,9,11-13H2,1H3,(H,35,41)(H,37,40)(H2,34,36,38);1H
InChIKeyGTOXPKVTZLCGBG-UHFFFAOYSA-N
MW595.03 g/mol
LogP4.76
Rot. Bonds5

About N-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-3-[3-(trifluoromethyl)phenyl]propanamide;hydrochloride

N-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-3-[3-(trifluoromethyl)phenyl]propanamide;hydrochloride (PubChem CID 75201529) has the molecular formula C30H26ClF3N6O2 and a molecular weight of 595.03 g/mol. Its IUPAC name is N-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-3-[3-(trifluoromethyl)phenyl]propanamide;hydrochloride.

Molecular Properties

Compound NameN-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-3-[3-(trifluoromethyl)phenyl]propanamide;hydrochloride
PubChem CID75201529
Molecular FormulaC30H26ClF3N6O2
Molecular Weight595.03 g/mol
Exact Mass594.18
IUPAC NameN-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-3-[3-(trifluoromethyl)phenyl]propanamide;hydrochloride
SMILESCl.Cn1c(-c2nc(N)ncc2C#Cc2cccc(NC(=O)CCc3cccc(C(F)(F)F)c3)c2)cc2c1CCNC2=O
InChIInChI=1S/C30H25F3N6O2.ClH/c1-39-24-12-13-35-28(41)23(24)16-25(39)27-20(17-36-29(34)38-27)10-8-19-5-3-7-22(15-19)37-26(40)11-9-18-4-2-6-21(14-18)30(31,32)33;/h2-7,14-17H,9,11-13H2,1H3,(H,35,41)(H,37,40)(H2,34,36,38);1H
InChIKeyGTOXPKVTZLCGBG-UHFFFAOYSA-N
XLogP4.76
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.03
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-3-[3-(trifluoromethyl)phenyl]propanamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-3-[3-(trifluoromethyl)phenyl]propanamide;hydrochloride?
The IUPAC name of N-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-3-[3-(trifluoromethyl)phenyl]propanamide;hydrochloride (CID 75201529) is N-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-3-[3-(trifluoromethyl)phenyl]propanamide;hydrochloride.
What is the SMILES notation for N-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-3-[3-(trifluoromethyl)phenyl]propanamide;hydrochloride?
The canonical SMILES for N-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-3-[3-(trifluoromethyl)phenyl]propanamide;hydrochloride is Cl.Cn1c(-c2nc(N)ncc2C#Cc2cccc(NC(=O)CCc3cccc(C(F)(F)F)c3)c2)cc2c1CCNC2=O.
What is the InChIKey of N-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-3-[3-(trifluoromethyl)phenyl]propanamide;hydrochloride?
The InChIKey is GTOXPKVTZLCGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3N6O2.ClH/c1-39-24-12-13-35-28(41)23(24)16-25(39)27-20(17-36-29(34)38-27)10-8-19-5-3-7-22(15-19)37-26(40)11-9-18-4-2-6-21(14-18)30(31,32)33;/h2-7,14-17H,9,11-13H2,1H3,(H,35,41)(H,37,40)(H2,34,36,38);1H.
What are the key properties of N-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-3-[3-(trifluoromethyl)phenyl]propanamide;hydrochloride?
N-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-3-[3-(trifluoromethyl)phenyl]propanamide;hydrochloride has a molecular weight of 595.03 g/mol, XLogP of 4.76, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-3-[3-(trifluoromethyl)phenyl]propanamide;hydrochloride is sourced from PubChem (CID 75201529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).