[3-cyano-4-[3-[[(2S)-5,5-difluoro-1-methylpiperidin-2-yl]methoxy]-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-7-fluorothieno[3,2-c]pyridin-2-yl]carbamic acid

C26H20F4N6O4S — CID 174188312

IUPAC[3-cyano-4-[3-[[(2S)-5,5-difluoro-1-methylpiperidin-2-yl]methoxy]-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-7-fluorothieno[3,2-c]pyridin-2-yl]carbamic acid
SMILESCN1CC(F)(F)CC[C@H]1COc1ncc2c3c(c(-c4ncc(F)c5sc(NC(=O)O)c(C#N)c45)c(F)c2n1)COC3
InChIInChI=1S/C26H20F4N6O4S/c1-36-10-26(29,30)3-2-11(36)7-40-24-33-5-13-14-8-39-9-15(14)17(19(28)20(13)34-24)21-18-12(4-31)23(35-25(37)38)41-22(18)16(27)6-32-21/h5-6,11,35H,2-3,7-10H2,1H3,(H,37,38)/t11-/m0/s1
InChIKeyJIWOMBCZTODRIE-NSHDSACASA-N
MW588.54 g/mol
LogP5.28
Rot. Bonds5

About [3-cyano-4-[3-[[(2S)-5,5-difluoro-1-methylpiperidin-2-yl]methoxy]-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-7-fluorothieno[3,2-c]pyridin-2-yl]carbamic acid

[3-cyano-4-[3-[[(2S)-5,5-difluoro-1-methylpiperidin-2-yl]methoxy]-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-7-fluorothieno[3,2-c]pyridin-2-yl]carbamic acid (PubChem CID 174188312) has the molecular formula C26H20F4N6O4S and a molecular weight of 588.54 g/mol. Its IUPAC name is [3-cyano-4-[3-[[(2S)-5,5-difluoro-1-methylpiperidin-2-yl]methoxy]-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-7-fluorothieno[3,2-c]pyridin-2-yl]carbamic acid.

Molecular Properties

Compound Name[3-cyano-4-[3-[[(2S)-5,5-difluoro-1-methylpiperidin-2-yl]methoxy]-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-7-fluorothieno[3,2-c]pyridin-2-yl]carbamic acid
PubChem CID174188312
Molecular FormulaC26H20F4N6O4S
Molecular Weight588.54 g/mol
Exact Mass588.12
IUPAC Name[3-cyano-4-[3-[[(2S)-5,5-difluoro-1-methylpiperidin-2-yl]methoxy]-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-7-fluorothieno[3,2-c]pyridin-2-yl]carbamic acid
SMILESCN1CC(F)(F)CC[C@H]1COc1ncc2c3c(c(-c4ncc(F)c5sc(NC(=O)O)c(C#N)c45)c(F)c2n1)COC3
InChIInChI=1S/C26H20F4N6O4S/c1-36-10-26(29,30)3-2-11(36)7-40-24-33-5-13-14-8-39-9-15(14)17(19(28)20(13)34-24)21-18-12(4-31)23(35-25(37)38)41-22(18)16(27)6-32-21/h5-6,11,35H,2-3,7-10H2,1H3,(H,37,38)/t11-/m0/s1
InChIKeyJIWOMBCZTODRIE-NSHDSACASA-N
XLogP5.28
TPSA133.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.54
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [3-cyano-4-[3-[[(2S)-5,5-difluoro-1-methylpiperidin-2-yl]methoxy]-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-7-fluorothieno[3,2-c]pyridin-2-yl]carbamic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[3-cyano-7-fluoro-4-[5-fluoro-3-[[(2S,4R)-1-methyl-4-(trifluoromethyl)pyrrolidin-2-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]thieno[3,2-c]pyridin-2-yl]carbamate
CID 175996872
[3-cyano-4-(3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-6-yl)-7-fluorothieno[3,2-c]pyridin-2-yl]carbamic acid
CID 170165930
tert-butyl N-[4-[3-[[(2S,4S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-fluoropyrrolidin-2-yl]methoxy]-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-3-cyano-7-fluorothieno[3,2-c]pyridin-2-yl]carbamate
CID 175996888
2-amino-4-[3-[[(2S)-5,5-difluoro-1-methylpiperidin-2-yl]methoxy]-5-fluoro-1-[3-[(2R)-2-hydroxypropyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-7-fluorothieno[3,2-c]pyridine-3-carbonitrile
CID 169201865
tert-butyl 8-[6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]thieno[3,2-c]pyridin-4-yl]-5-fluoro-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 169201958
tert-butyl 8-[3-[(1-cyanocyclopropyl)methoxy]-6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]thieno[3,2-c]pyridin-4-yl]-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 169202127
tert-butyl N-[3-cyano-7-fluoro-4-[5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]thieno[3,2-c]pyridin-2-yl]carbamate
CID 169202626
2-amino-7-fluoro-4-[5-fluoro-1-[3-(2-fluoroethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]thieno[3,2-c]pyridine-3-carbonitrile
CID 169202263
2-amino-7-fluoro-4-[5-fluoro-3-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-1-(3-methyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]thieno[3,2-c]pyridine-3-carbonitrile
CID 170689511
tert-butyl 8-[6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]thieno[3,2-c]pyridin-4-yl]-5-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 169202322
8-[6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]thieno[3,2-c]pyridin-4-yl]-5-fluoro-3-[[(2R,8S)-2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid
CID 174188264
6-[6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]thieno[3,2-c]pyridin-4-yl]-3-ethylsulfonyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,6-diazabicyclo[3.1.1]heptane-3-carboxylic acid
CID 174188272

Frequently Asked Questions

What is the IUPAC name of [3-cyano-4-[3-[[(2S)-5,5-difluoro-1-methylpiperidin-2-yl]methoxy]-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-7-fluorothieno[3,2-c]pyridin-2-yl]carbamic acid?
The IUPAC name of [3-cyano-4-[3-[[(2S)-5,5-difluoro-1-methylpiperidin-2-yl]methoxy]-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-7-fluorothieno[3,2-c]pyridin-2-yl]carbamic acid (CID 174188312) is [3-cyano-4-[3-[[(2S)-5,5-difluoro-1-methylpiperidin-2-yl]methoxy]-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-7-fluorothieno[3,2-c]pyridin-2-yl]carbamic acid.
What is the SMILES notation for [3-cyano-4-[3-[[(2S)-5,5-difluoro-1-methylpiperidin-2-yl]methoxy]-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-7-fluorothieno[3,2-c]pyridin-2-yl]carbamic acid?
The canonical SMILES for [3-cyano-4-[3-[[(2S)-5,5-difluoro-1-methylpiperidin-2-yl]methoxy]-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-7-fluorothieno[3,2-c]pyridin-2-yl]carbamic acid is CN1CC(F)(F)CC[C@H]1COc1ncc2c3c(c(-c4ncc(F)c5sc(NC(=O)O)c(C#N)c45)c(F)c2n1)COC3.
What is the InChIKey of [3-cyano-4-[3-[[(2S)-5,5-difluoro-1-methylpiperidin-2-yl]methoxy]-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-7-fluorothieno[3,2-c]pyridin-2-yl]carbamic acid?
The InChIKey is JIWOMBCZTODRIE-NSHDSACASA-N. The full InChI is InChI=1S/C26H20F4N6O4S/c1-36-10-26(29,30)3-2-11(36)7-40-24-33-5-13-14-8-39-9-15(14)17(19(28)20(13)34-24)21-18-12(4-31)23(35-25(37)38)41-22(18)16(27)6-32-21/h5-6,11,35H,2-3,7-10H2,1H3,(H,37,38)/t11-/m0/s1.
What are the key properties of [3-cyano-4-[3-[[(2S)-5,5-difluoro-1-methylpiperidin-2-yl]methoxy]-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-7-fluorothieno[3,2-c]pyridin-2-yl]carbamic acid?
[3-cyano-4-[3-[[(2S)-5,5-difluoro-1-methylpiperidin-2-yl]methoxy]-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-7-fluorothieno[3,2-c]pyridin-2-yl]carbamic acid has a molecular weight of 588.54 g/mol, XLogP of 5.28, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyano-4-[3-[[(2S)-5,5-difluoro-1-methylpiperidin-2-yl]methoxy]-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-7-fluorothieno[3,2-c]pyridin-2-yl]carbamic acid is sourced from PubChem (CID 174188312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).