(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid

C30H28ClF2N7O3 — CID 155210991

IUPAC(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
SMILESCN1CC[C@@H](COc2nc(N3CCN(C(=O)O)[C@@H](CC#N)C3)c3cnc(-c4cccc5ccc(F)c(Cl)c45)c(F)c3n2)C1
InChIInChI=1S/C30H28ClF2N7O3/c1-38-10-8-17(14-38)16-43-29-36-27-21(28(37-29)39-11-12-40(30(41)42)19(15-39)7-9-34)13-35-26(25(27)33)20-4-2-3-18-5-6-22(32)24(31)23(18)20/h2-6,13,17,19H,7-8,10-12,14-16H2,1H3,(H,41,42)/t17-,19+/m1/s1
InChIKeyXXZJPTSCYBJNKY-MJGOQNOKSA-N
MW608.05 g/mol
LogP5.19
Rot. Bonds6

About (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid

(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid (PubChem CID 155210991) has the molecular formula C30H28ClF2N7O3 and a molecular weight of 608.05 g/mol. Its IUPAC name is (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
PubChem CID155210991
Molecular FormulaC30H28ClF2N7O3
Molecular Weight608.05 g/mol
Exact Mass607.19
IUPAC Name(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
SMILESCN1CC[C@@H](COc2nc(N3CCN(C(=O)O)[C@@H](CC#N)C3)c3cnc(-c4cccc5ccc(F)c(Cl)c45)c(F)c3n2)C1
InChIInChI=1S/C30H28ClF2N7O3/c1-38-10-8-17(14-38)16-43-29-36-27-21(28(37-29)39-11-12-40(30(41)42)19(15-39)7-9-34)13-35-26(25(27)33)20-4-2-3-18-5-6-22(32)24(31)23(18)20/h2-6,13,17,19H,7-8,10-12,14-16H2,1H3,(H,41,42)/t17-,19+/m1/s1
InChIKeyXXZJPTSCYBJNKY-MJGOQNOKSA-N
XLogP5.19
TPSA118.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.05
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[1-(2-fluoroethyl)pyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
CID 155211336
(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
CID 155211034
(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
CID 155211217
4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
CID 155211219
2-[(2S)-4-[2-[[(2S)-1-azabicyclo[2.2.1]heptan-2-yl]methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
CID 154644333
2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 154643911
4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
CID 155211132
1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[(1-methylazetidin-3-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one
CID 155630044
2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-methoxybut-2-enoyl]piperazin-2-yl]acetonitrile
CID 154644380
2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
CID 167140274
(2S)-4-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
CID 155211202
2-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 170310676

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid?
The IUPAC name of (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid (CID 155210991) is (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid.
What is the SMILES notation for (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid?
The canonical SMILES for (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid is CN1CC[C@@H](COc2nc(N3CCN(C(=O)O)[C@@H](CC#N)C3)c3cnc(-c4cccc5ccc(F)c(Cl)c45)c(F)c3n2)C1.
What is the InChIKey of (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid?
The InChIKey is XXZJPTSCYBJNKY-MJGOQNOKSA-N. The full InChI is InChI=1S/C30H28ClF2N7O3/c1-38-10-8-17(14-38)16-43-29-36-27-21(28(37-29)39-11-12-40(30(41)42)19(15-39)7-9-34)13-35-26(25(27)33)20-4-2-3-18-5-6-22(32)24(31)23(18)20/h2-6,13,17,19H,7-8,10-12,14-16H2,1H3,(H,41,42)/t17-,19+/m1/s1.
What are the key properties of (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid?
(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid has a molecular weight of 608.05 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 155210991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).