tert-butyl 4-[3-cyano-6-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-1,8-naphthyridin-4-yl]piperazine-1-carboxylate

C31H36F2N6O4 — CID 175170167

IUPACtert-butyl 4-[3-cyano-6-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-1,8-naphthyridin-4-yl]piperazine-1-carboxylate
SMILESCOc1cccc(F)c1-c1nc2nc(OCC3CCCN3C)c(C#N)c(N3CCN(C(=O)OC(C)(C)C)CC3)c2cc1F
InChIInChI=1S/C31H36F2N6O4/c1-31(2,3)43-30(40)39-14-12-38(13-15-39)27-20-16-23(33)26(25-22(32)9-6-10-24(25)41-5)35-28(20)36-29(21(27)17-34)42-18-19-8-7-11-37(19)4/h6,9-10,16,19H,7-8,11-15,18H2,1-5H3
InChIKeyPMDYCMWDHTWOFL-UHFFFAOYSA-N
MW594.66 g/mol
LogP4.99
Rot. Bonds6

About tert-butyl 4-[3-cyano-6-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-1,8-naphthyridin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[3-cyano-6-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-1,8-naphthyridin-4-yl]piperazine-1-carboxylate (PubChem CID 175170167) has the molecular formula C31H36F2N6O4 and a molecular weight of 594.66 g/mol. Its IUPAC name is tert-butyl 4-[3-cyano-6-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-1,8-naphthyridin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-cyano-6-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-1,8-naphthyridin-4-yl]piperazine-1-carboxylate
PubChem CID175170167
Molecular FormulaC31H36F2N6O4
Molecular Weight594.66 g/mol
Exact Mass594.28
IUPAC Nametert-butyl 4-[3-cyano-6-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-1,8-naphthyridin-4-yl]piperazine-1-carboxylate
SMILESCOc1cccc(F)c1-c1nc2nc(OCC3CCCN3C)c(C#N)c(N3CCN(C(=O)OC(C)(C)C)CC3)c2cc1F
InChIInChI=1S/C31H36F2N6O4/c1-31(2,3)43-30(40)39-14-12-38(13-15-39)27-20-16-23(33)26(25-22(32)9-6-10-24(25)41-5)35-28(20)36-29(21(27)17-34)42-18-19-8-7-11-37(19)4/h6,9-10,16,19H,7-8,11-15,18H2,1-5H3
InChIKeyPMDYCMWDHTWOFL-UHFFFAOYSA-N
XLogP4.99
TPSA104.05 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.66
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[3-cyano-6-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-1,8-naphthyridin-4-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[6-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 174240967
1-[(3R)-4-[6-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 165388997
1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 165103439
tert-butyl 4-[2,6-dichloro-7-(2-fluoro-6-methoxyphenyl)pyrido[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 155344994
tert-butyl 4-[3-cyano-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[5-methyl-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-1,7-naphthyridin-4-yl]piperazine-1-carboxylate
CID 155683545
tert-butyl (2R)-4-[3-cyano-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridin-4-yl]-2-methylpiperazine-1-carboxylate
CID 156665590
tert-butyl (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
CID 166870286
tert-butyl 4-(2-cyano-3-fluorophenyl)piperazine-1-carboxylate
CID 51111672
tert-butyl 4-[3-cyano-8-hydroxy-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxyquinolin-4-yl]piperazine-1-carboxylate
CID 156838688
1-[4-[7-(2-amino-6-fluorophenyl)-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 164811492
acetonitrile;tert-butyl 4-[8-fluoro-7-(2-fluoro-6-hydroperoxyphenyl)-2-methylpyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 154644172
tert-butyl 4-[6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylate
CID 167140000

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-cyano-6-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-1,8-naphthyridin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-cyano-6-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-1,8-naphthyridin-4-yl]piperazine-1-carboxylate (CID 175170167) is tert-butyl 4-[3-cyano-6-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-1,8-naphthyridin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-cyano-6-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-1,8-naphthyridin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-cyano-6-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-1,8-naphthyridin-4-yl]piperazine-1-carboxylate is COc1cccc(F)c1-c1nc2nc(OCC3CCCN3C)c(C#N)c(N3CCN(C(=O)OC(C)(C)C)CC3)c2cc1F.
What is the InChIKey of tert-butyl 4-[3-cyano-6-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-1,8-naphthyridin-4-yl]piperazine-1-carboxylate?
The InChIKey is PMDYCMWDHTWOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F2N6O4/c1-31(2,3)43-30(40)39-14-12-38(13-15-39)27-20-16-23(33)26(25-22(32)9-6-10-24(25)41-5)35-28(20)36-29(21(27)17-34)42-18-19-8-7-11-37(19)4/h6,9-10,16,19H,7-8,11-15,18H2,1-5H3.
What are the key properties of tert-butyl 4-[3-cyano-6-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-1,8-naphthyridin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[3-cyano-6-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-1,8-naphthyridin-4-yl]piperazine-1-carboxylate has a molecular weight of 594.66 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-cyano-6-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-1,8-naphthyridin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 175170167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).