2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2,2,2-trifluoroacetyl)piperazin-2-yl]acetonitrile;formic acid

C32H35ClF3N7O4 — CID 162640684

IUPAC2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2,2,2-trifluoroacetyl)piperazin-2-yl]acetonitrile;formic acid
SMILESCN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)C(F)(F)F)[C@@H](CC#N)C3)n1)CCN(c1cccc3cccc(Cl)c13)C2.O=CO
InChIInChI=1S/C31H33ClF3N7O2.CH2O2/c1-39-13-4-7-22(39)19-44-30-37-25-18-40(26-9-3-6-20-5-2-8-24(32)27(20)26)14-11-23(25)28(38-30)41-15-16-42(21(17-41)10-12-36)29(43)31(33,34)35;2-1-3/h2-3,5-6,8-9,21-22H,4,7,10-11,13-19H2,1H3;1H,(H,2,3)/t21-,22-;/m0./s1
InChIKeyAGDRVWTXKRXATN-VROPFNGYSA-N
MW674.12 g/mol
LogP4.51
Rot. Bonds6

About 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2,2,2-trifluoroacetyl)piperazin-2-yl]acetonitrile;formic acid

2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2,2,2-trifluoroacetyl)piperazin-2-yl]acetonitrile;formic acid (PubChem CID 162640684) has the molecular formula C32H35ClF3N7O4 and a molecular weight of 674.12 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2,2,2-trifluoroacetyl)piperazin-2-yl]acetonitrile;formic acid.

Molecular Properties

Compound Name2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2,2,2-trifluoroacetyl)piperazin-2-yl]acetonitrile;formic acid
PubChem CID162640684
Molecular FormulaC32H35ClF3N7O4
Molecular Weight674.12 g/mol
Exact Mass673.24
IUPAC Name2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2,2,2-trifluoroacetyl)piperazin-2-yl]acetonitrile;formic acid
SMILESCN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)C(F)(F)F)[C@@H](CC#N)C3)n1)CCN(c1cccc3cccc(Cl)c13)C2.O=CO
InChIInChI=1S/C31H33ClF3N7O2.CH2O2/c1-39-13-4-7-22(39)19-44-30-37-25-18-40(26-9-3-6-20-5-2-8-24(32)27(20)26)14-11-23(25)28(38-30)41-15-16-42(21(17-41)10-12-36)29(43)31(33,34)35;2-1-3/h2-3,5-6,8-9,21-22H,4,7,10-11,13-19H2,1H3;1H,(H,2,3)/t21-,22-;/m0./s1
InChIKeyAGDRVWTXKRXATN-VROPFNGYSA-N
XLogP4.51
TPSA126.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.12
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2,2,2-trifluoroacetyl)piperazin-2-yl]acetonitrile;formic acid 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 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2,2,2-trifluoroacetyl)piperazin-2-yl]acetonitrile;formic acid?
The IUPAC name of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2,2,2-trifluoroacetyl)piperazin-2-yl]acetonitrile;formic acid (CID 162640684) is 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2,2,2-trifluoroacetyl)piperazin-2-yl]acetonitrile;formic acid.
What is the SMILES notation for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2,2,2-trifluoroacetyl)piperazin-2-yl]acetonitrile;formic acid?
The canonical SMILES for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2,2,2-trifluoroacetyl)piperazin-2-yl]acetonitrile;formic acid is CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)C(F)(F)F)[C@@H](CC#N)C3)n1)CCN(c1cccc3cccc(Cl)c13)C2.O=CO.
What is the InChIKey of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2,2,2-trifluoroacetyl)piperazin-2-yl]acetonitrile;formic acid?
The InChIKey is AGDRVWTXKRXATN-VROPFNGYSA-N. The full InChI is InChI=1S/C31H33ClF3N7O2.CH2O2/c1-39-13-4-7-22(39)19-44-30-37-25-18-40(26-9-3-6-20-5-2-8-24(32)27(20)26)14-11-23(25)28(38-30)41-15-16-42(21(17-41)10-12-36)29(43)31(33,34)35;2-1-3/h2-3,5-6,8-9,21-22H,4,7,10-11,13-19H2,1H3;1H,(H,2,3)/t21-,22-;/m0./s1.
What are the key properties of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2,2,2-trifluoroacetyl)piperazin-2-yl]acetonitrile;formic acid?
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2,2,2-trifluoroacetyl)piperazin-2-yl]acetonitrile;formic acid has a molecular weight of 674.12 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2,2,2-trifluoroacetyl)piperazin-2-yl]acetonitrile;formic acid is sourced from PubChem (CID 162640684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).