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-[4-(trifluoromethyl)phenyl]propanamide

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-[4-(trifluoromethyl)phenyl]propanamide

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-[4-(trifluoromethyl)phenyl]propanamide (PubChem CID 118452181) has the molecular formula C30H25F3N6O2 and a molecular weight of 558.56 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-[4-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name	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-[4-(trifluoromethyl)phenyl]propanamide
PubChem CID	118452181
Molecular Formula	C30H25F3N6O2
Molecular Weight	558.56 g/mol
Exact Mass	558.20
IUPAC Name	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-[4-(trifluoromethyl)phenyl]propanamide
SMILES	Cn1c(-c2nc(N)ncc2C#Cc2cccc(NC(=O)CCc3ccc(C(F)(F)F)cc3)c2)cc2c1CCNC2=O
InChI	InChI=1S/C30H25F3N6O2/c1-39-24-13-14-35-28(41)23(24)16-25(39)27-20(17-36-29(34)38-27)9-5-19-3-2-4-22(15-19)37-26(40)12-8-18-6-10-21(11-7-18)30(31,32)33/h2-4,6-7,10-11,15-17H,8,12-14H2,1H3,(H,35,41)(H,37,40)(H2,34,36,38)
InChIKey	ATABECWGGMELEC-UHFFFAOYSA-N
XLogP	4.34
TPSA	114.93 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	5
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.56
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

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-[4-(trifluoromethyl)phenyl]propanamide?

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-[4-(trifluoromethyl)phenyl]propanamide (CID 118452181) 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-[4-(trifluoromethyl)phenyl]propanamide.

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-[4-(trifluoromethyl)phenyl]propanamide?

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-[4-(trifluoromethyl)phenyl]propanamide is Cn1c(-c2nc(N)ncc2C#Cc2cccc(NC(=O)CCc3ccc(C(F)(F)F)cc3)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-[4-(trifluoromethyl)phenyl]propanamide?

The InChIKey is ATABECWGGMELEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3N6O2/c1-39-24-13-14-35-28(41)23(24)16-25(39)27-20(17-36-29(34)38-27)9-5-19-3-2-4-22(15-19)37-26(40)12-8-18-6-10-21(11-7-18)30(31,32)33/h2-4,6-7,10-11,15-17H,8,12-14H2,1H3,(H,35,41)(H,37,40)(H2,34,36,38).

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-[4-(trifluoromethyl)phenyl]propanamide?

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-[4-(trifluoromethyl)phenyl]propanamide has a molecular weight of 558.56 g/mol, XLogP of 4.34, 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-[4-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 118452181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).