4-[[3-[(1S,5S,6S)-3-amino-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]methyl]pyrido[3,2-d]pyrimidine-7-carbonitrile

C21H16F2N6S — CID 146925311

IUPAC4-[[3-[(1S,5S,6S)-3-amino-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]methyl]pyrido[3,2-d]pyrimidine-7-carbonitrile
SMILESN#Cc1cnc2c(Cc3ccc(F)c([C@@]4(CF)N=C(N)S[C@H]5C[C@H]54)c3)ncnc2c1
InChIInChI=1S/C21H16F2N6S/c22-9-21(14-6-18(14)30-20(25)29-21)13-3-11(1-2-15(13)23)4-16-19-17(28-10-27-16)5-12(7-24)8-26-19/h1-3,5,8,10,14,18H,4,6,9H2,(H2,25,29)/t14-,18+,21-/m1/s1
InChIKeyADYSPVUULWMAPO-YMTYPPQLSA-N
MW422.46 g/mol
LogP3.24
Rot. Bonds4

About 4-[[3-[(1S,5S,6S)-3-amino-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]methyl]pyrido[3,2-d]pyrimidine-7-carbonitrile

4-[[3-[(1S,5S,6S)-3-amino-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]methyl]pyrido[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 146925311) has the molecular formula C21H16F2N6S and a molecular weight of 422.46 g/mol. Its IUPAC name is 4-[[3-[(1S,5S,6S)-3-amino-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]methyl]pyrido[3,2-d]pyrimidine-7-carbonitrile.

Molecular Properties

Compound Name4-[[3-[(1S,5S,6S)-3-amino-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]methyl]pyrido[3,2-d]pyrimidine-7-carbonitrile
PubChem CID146925311
Molecular FormulaC21H16F2N6S
Molecular Weight422.46 g/mol
Exact Mass422.11
IUPAC Name4-[[3-[(1S,5S,6S)-3-amino-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]methyl]pyrido[3,2-d]pyrimidine-7-carbonitrile
SMILESN#Cc1cnc2c(Cc3ccc(F)c([C@@]4(CF)N=C(N)S[C@H]5C[C@H]54)c3)ncnc2c1
InChIInChI=1S/C21H16F2N6S/c22-9-21(14-6-18(14)30-20(25)29-21)13-3-11(1-2-15(13)23)4-16-19-17(28-10-27-16)5-12(7-24)8-26-19/h1-3,5,8,10,14,18H,4,6,9H2,(H2,25,29)/t14-,18+,21-/m1/s1
InChIKeyADYSPVUULWMAPO-YMTYPPQLSA-N
XLogP3.24
TPSA100.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[[3-[(1S,5S,6S)-3-amino-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]methyl]pyrido[3,2-d]pyrimidine-7-carbonitrile with MolForge

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Related Compounds

4-[[3-[(1S,5S,6S)-3-amino-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]methyl]pyrido[3,2-d]pyrimidine-7-carbonitrile;(1S,5S,6S)-5-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)methyl]-2,3-difluorophenyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine;methane
CID 159608791
(1S,5S,6S)-5-(fluoromethyl)-5-[2-fluoro-5-[[7-(1,3-oxazol-2-ylmethoxy)pyrido[3,2-d]pyrimidin-4-yl]methyl]phenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 153155039
(1S,5S,6R)-5-(fluoromethyl)-5-[2-fluoro-5-[[2-(1,3-oxazol-2-ylmethoxy)pyrido[3,4-b]pyrazin-5-yl]methyl]phenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 159186085
(1S,5S)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 126488038
8-[[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]methyl]-1,7-naphthyridine-3-carbonitrile
CID 149375291
(5S,6S)-5-[5-[(3-chloropyrido[2,3-d]pyridazin-8-yl)amino]-2-fluorophenyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 130435135
(5S,6R)-5-(5-amino-2,3-difluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 145015610
6-[2-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]acetyl]-5-chloropyridine-3-carbonitrile
CID 158287550
(3R)-3-[2-fluoro-5-[(7-methylpyrido[3,2-d]pyrimidin-4-yl)methyl]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 160863328
(3R)-3-[5-[[7-(cyclopropylmethoxy)pyrido[3,2-d]pyrimidin-4-yl]methyl]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 160853907
(1S,5S,6S)-5-[2,3-difluoro-5-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)methyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 157391376
(5S,6S)-5-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2,3-difluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 130435069

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(1S,5S,6S)-3-amino-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]methyl]pyrido[3,2-d]pyrimidine-7-carbonitrile?
The IUPAC name of 4-[[3-[(1S,5S,6S)-3-amino-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]methyl]pyrido[3,2-d]pyrimidine-7-carbonitrile (CID 146925311) is 4-[[3-[(1S,5S,6S)-3-amino-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]methyl]pyrido[3,2-d]pyrimidine-7-carbonitrile.
What is the SMILES notation for 4-[[3-[(1S,5S,6S)-3-amino-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]methyl]pyrido[3,2-d]pyrimidine-7-carbonitrile?
The canonical SMILES for 4-[[3-[(1S,5S,6S)-3-amino-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]methyl]pyrido[3,2-d]pyrimidine-7-carbonitrile is N#Cc1cnc2c(Cc3ccc(F)c([C@@]4(CF)N=C(N)S[C@H]5C[C@H]54)c3)ncnc2c1.
What is the InChIKey of 4-[[3-[(1S,5S,6S)-3-amino-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]methyl]pyrido[3,2-d]pyrimidine-7-carbonitrile?
The InChIKey is ADYSPVUULWMAPO-YMTYPPQLSA-N. The full InChI is InChI=1S/C21H16F2N6S/c22-9-21(14-6-18(14)30-20(25)29-21)13-3-11(1-2-15(13)23)4-16-19-17(28-10-27-16)5-12(7-24)8-26-19/h1-3,5,8,10,14,18H,4,6,9H2,(H2,25,29)/t14-,18+,21-/m1/s1.
What are the key properties of 4-[[3-[(1S,5S,6S)-3-amino-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]methyl]pyrido[3,2-d]pyrimidine-7-carbonitrile?
4-[[3-[(1S,5S,6S)-3-amino-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]methyl]pyrido[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 422.46 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(1S,5S,6S)-3-amino-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]methyl]pyrido[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 146925311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).