(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-pyrido[3,4-b]pyrazin-7-ylethenyl]phenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide

C24H22F2N6OS — CID 135285432

IUPAC(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-pyrido[3,4-b]pyrazin-7-ylethenyl]phenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
SMILESCN(C)C(=O)[C@]12C[C@H]1[C@@](C)(c1cc(/C=C(\F)c3cc4nccnc4cn3)ccc1F)N=C(N)S2
InChIInChI=1S/C24H22F2N6OS/c1-23(20-11-24(20,21(33)32(2)3)34-22(27)31-23)14-8-13(4-5-15(14)25)9-16(26)17-10-18-19(12-30-17)29-7-6-28-18/h4-10,12,20H,11H2,1-3H3,(H2,27,31)/b16-9-/t20-,23+,24-/m0/s1
InChIKeyKMBSVVYIQKJTAT-UELTYCCSSA-N
MW480.54 g/mol
LogP3.76
Rot. Bonds4

About (1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-pyrido[3,4-b]pyrazin-7-ylethenyl]phenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide

(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-pyrido[3,4-b]pyrazin-7-ylethenyl]phenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide (PubChem CID 135285432) has the molecular formula C24H22F2N6OS and a molecular weight of 480.54 g/mol. Its IUPAC name is (1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-pyrido[3,4-b]pyrazin-7-ylethenyl]phenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide.

Molecular Properties

Compound Name(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-pyrido[3,4-b]pyrazin-7-ylethenyl]phenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
PubChem CID135285432
Molecular FormulaC24H22F2N6OS
Molecular Weight480.54 g/mol
Exact Mass480.15
IUPAC Name(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-pyrido[3,4-b]pyrazin-7-ylethenyl]phenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
SMILESCN(C)C(=O)[C@]12C[C@H]1[C@@](C)(c1cc(/C=C(\F)c3cc4nccnc4cn3)ccc1F)N=C(N)S2
InChIInChI=1S/C24H22F2N6OS/c1-23(20-11-24(20,21(33)32(2)3)34-22(27)31-23)14-8-13(4-5-15(14)25)9-16(26)17-10-18-19(12-30-17)29-7-6-28-18/h4-10,12,20H,11H2,1-3H3,(H2,27,31)/b16-9-/t20-,23+,24-/m0/s1
InChIKeyKMBSVVYIQKJTAT-UELTYCCSSA-N
XLogP3.76
TPSA97.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-pyrido[3,4-b]pyrazin-7-ylethenyl]phenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-pyrido[3,4-b]pyrazin-7-ylethenyl]phenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide?
The IUPAC name of (1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-pyrido[3,4-b]pyrazin-7-ylethenyl]phenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide (CID 135285432) is (1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-pyrido[3,4-b]pyrazin-7-ylethenyl]phenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide.
What is the SMILES notation for (1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-pyrido[3,4-b]pyrazin-7-ylethenyl]phenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide?
The canonical SMILES for (1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-pyrido[3,4-b]pyrazin-7-ylethenyl]phenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide is CN(C)C(=O)[C@]12C[C@H]1[C@@](C)(c1cc(/C=C(\F)c3cc4nccnc4cn3)ccc1F)N=C(N)S2.
What is the InChIKey of (1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-pyrido[3,4-b]pyrazin-7-ylethenyl]phenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide?
The InChIKey is KMBSVVYIQKJTAT-UELTYCCSSA-N. The full InChI is InChI=1S/C24H22F2N6OS/c1-23(20-11-24(20,21(33)32(2)3)34-22(27)31-23)14-8-13(4-5-15(14)25)9-16(26)17-10-18-19(12-30-17)29-7-6-28-18/h4-10,12,20H,11H2,1-3H3,(H2,27,31)/b16-9-/t20-,23+,24-/m0/s1.
What are the key properties of (1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-pyrido[3,4-b]pyrazin-7-ylethenyl]phenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide?
(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-pyrido[3,4-b]pyrazin-7-ylethenyl]phenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide has a molecular weight of 480.54 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-pyrido[3,4-b]pyrazin-7-ylethenyl]phenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide is sourced from PubChem (CID 135285432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).