2-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile

C31H30ClF4N7O2 — CID 155210963

IUPAC2-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
SMILESCN1CCCC1COc1nc(N2CCNC(CC#N)C2)c2cnc(-c3cccc4ccc(F)c(Cl)c34)c(OCC(F)(F)F)c2n1
InChIInChI=1S/C31H30ClF4N7O2/c1-42-12-3-5-20(42)16-44-30-40-27-22(29(41-30)43-13-11-38-19(15-43)9-10-37)14-39-26(28(27)45-17-31(34,35)36)21-6-2-4-18-7-8-23(33)25(32)24(18)21/h2,4,6-8,14,19-20,38H,3,5,9,11-13,15-17H2,1H3
InChIKeyODZRQNJFWWEFHG-UHFFFAOYSA-N
MW644.07 g/mol
LogP5.74
Rot. Bonds8

About 2-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile

2-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (PubChem CID 155210963) has the molecular formula C31H30ClF4N7O2 and a molecular weight of 644.07 g/mol. Its IUPAC name is 2-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
PubChem CID155210963
Molecular FormulaC31H30ClF4N7O2
Molecular Weight644.07 g/mol
Exact Mass643.21
IUPAC Name2-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
SMILESCN1CCCC1COc1nc(N2CCNC(CC#N)C2)c2cnc(-c3cccc4ccc(F)c(Cl)c34)c(OCC(F)(F)F)c2n1
InChIInChI=1S/C31H30ClF4N7O2/c1-42-12-3-5-20(42)16-44-30-40-27-22(29(41-30)43-13-11-38-19(15-43)9-10-37)14-39-26(28(27)45-17-31(34,35)36)21-6-2-4-18-7-8-23(33)25(32)24(18)21/h2,4,6-8,14,19-20,38H,3,5,9,11-13,15-17H2,1H3
InChIKeyODZRQNJFWWEFHG-UHFFFAOYSA-N
XLogP5.74
TPSA99.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.07
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (CID 155210963) is 2-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is CN1CCCC1COc1nc(N2CCNC(CC#N)C2)c2cnc(-c3cccc4ccc(F)c(Cl)c34)c(OCC(F)(F)F)c2n1.
What is the InChIKey of 2-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
The InChIKey is ODZRQNJFWWEFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClF4N7O2/c1-42-12-3-5-20(42)16-44-30-40-27-22(29(41-30)43-13-11-38-19(15-43)9-10-37)14-39-26(28(27)45-17-31(34,35)36)21-6-2-4-18-7-8-23(33)25(32)24(18)21/h2,4,6-8,14,19-20,38H,3,5,9,11-13,15-17H2,1H3.
What are the key properties of 2-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
2-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile has a molecular weight of 644.07 g/mol, XLogP of 5.74, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 155210963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).