[(1S,4S)-4-[5-amino-6-[3-fluoro-4-[[(1S)-1-(3-fluoro-5-methylphenyl)-2-hydroxyethyl]carbamoyl]phenyl]pyrazin-2-yl]-2,2-difluorocyclohexyl] benzoate

C33H30F4N4O4 — CID 134216193

IUPAC[(1S,4S)-4-[5-amino-6-[3-fluoro-4-[[(1S)-1-(3-fluoro-5-methylphenyl)-2-hydroxyethyl]carbamoyl]phenyl]pyrazin-2-yl]-2,2-difluorocyclohexyl] benzoate
SMILESCc1cc(F)cc([C@@H](CO)NC(=O)c2ccc(-c3nc([C@H]4CC[C@H](OC(=O)c5ccccc5)C(F)(F)C4)cnc3N)cc2F)c1
InChIInChI=1S/C33H30F4N4O4/c1-18-11-22(13-23(34)12-18)27(17-42)41-31(43)24-9-7-20(14-25(24)35)29-30(38)39-16-26(40-29)21-8-10-28(33(36,37)15-21)45-32(44)19-5-3-2-4-6-19/h2-7,9,11-14,16,21,27-28,42H,8,10,15,17H2,1H3,(H2,38,39)(H,41,43)/t21-,27+,28-/m0/s1
InChIKeyHKYDHIDQQJKZMJ-TXQOIQMMSA-N
MW622.62 g/mol
LogP5.90
Rot. Bonds8

About [(1S,4S)-4-[5-amino-6-[3-fluoro-4-[[(1S)-1-(3-fluoro-5-methylphenyl)-2-hydroxyethyl]carbamoyl]phenyl]pyrazin-2-yl]-2,2-difluorocyclohexyl] benzoate

[(1S,4S)-4-[5-amino-6-[3-fluoro-4-[[(1S)-1-(3-fluoro-5-methylphenyl)-2-hydroxyethyl]carbamoyl]phenyl]pyrazin-2-yl]-2,2-difluorocyclohexyl] benzoate (PubChem CID 134216193) has the molecular formula C33H30F4N4O4 and a molecular weight of 622.62 g/mol. Its IUPAC name is [(1S,4S)-4-[5-amino-6-[3-fluoro-4-[[(1S)-1-(3-fluoro-5-methylphenyl)-2-hydroxyethyl]carbamoyl]phenyl]pyrazin-2-yl]-2,2-difluorocyclohexyl] benzoate.

Molecular Properties

Compound Name[(1S,4S)-4-[5-amino-6-[3-fluoro-4-[[(1S)-1-(3-fluoro-5-methylphenyl)-2-hydroxyethyl]carbamoyl]phenyl]pyrazin-2-yl]-2,2-difluorocyclohexyl] benzoate
PubChem CID134216193
Molecular FormulaC33H30F4N4O4
Molecular Weight622.62 g/mol
Exact Mass622.22
IUPAC Name[(1S,4S)-4-[5-amino-6-[3-fluoro-4-[[(1S)-1-(3-fluoro-5-methylphenyl)-2-hydroxyethyl]carbamoyl]phenyl]pyrazin-2-yl]-2,2-difluorocyclohexyl] benzoate
SMILESCc1cc(F)cc([C@@H](CO)NC(=O)c2ccc(-c3nc([C@H]4CC[C@H](OC(=O)c5ccccc5)C(F)(F)C4)cnc3N)cc2F)c1
InChIInChI=1S/C33H30F4N4O4/c1-18-11-22(13-23(34)12-18)27(17-42)41-31(43)24-9-7-20(14-25(24)35)29-30(38)39-16-26(40-29)21-8-10-28(33(36,37)15-21)45-32(44)19-5-3-2-4-6-19/h2-7,9,11-14,16,21,27-28,42H,8,10,15,17H2,1H3,(H2,38,39)(H,41,43)/t21-,27+,28-/m0/s1
InChIKeyHKYDHIDQQJKZMJ-TXQOIQMMSA-N
XLogP5.90
TPSA127.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.62
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(1S,4S)-4-[5-amino-6-[3-fluoro-4-[[(1S)-1-(3-fluoro-5-methylphenyl)-2-hydroxyethyl]carbamoyl]phenyl]pyrazin-2-yl]-2,2-difluorocyclohexyl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,4S)-4-[5-amino-6-[3-fluoro-4-[[(1S)-1-(3-fluoro-5-methylphenyl)-2-hydroxyethyl]carbamoyl]phenyl]pyrazin-2-yl]-2,2-difluorocyclohexyl] benzoate?
The IUPAC name of [(1S,4S)-4-[5-amino-6-[3-fluoro-4-[[(1S)-1-(3-fluoro-5-methylphenyl)-2-hydroxyethyl]carbamoyl]phenyl]pyrazin-2-yl]-2,2-difluorocyclohexyl] benzoate (CID 134216193) is [(1S,4S)-4-[5-amino-6-[3-fluoro-4-[[(1S)-1-(3-fluoro-5-methylphenyl)-2-hydroxyethyl]carbamoyl]phenyl]pyrazin-2-yl]-2,2-difluorocyclohexyl] benzoate.
What is the SMILES notation for [(1S,4S)-4-[5-amino-6-[3-fluoro-4-[[(1S)-1-(3-fluoro-5-methylphenyl)-2-hydroxyethyl]carbamoyl]phenyl]pyrazin-2-yl]-2,2-difluorocyclohexyl] benzoate?
The canonical SMILES for [(1S,4S)-4-[5-amino-6-[3-fluoro-4-[[(1S)-1-(3-fluoro-5-methylphenyl)-2-hydroxyethyl]carbamoyl]phenyl]pyrazin-2-yl]-2,2-difluorocyclohexyl] benzoate is Cc1cc(F)cc([C@@H](CO)NC(=O)c2ccc(-c3nc([C@H]4CC[C@H](OC(=O)c5ccccc5)C(F)(F)C4)cnc3N)cc2F)c1.
What is the InChIKey of [(1S,4S)-4-[5-amino-6-[3-fluoro-4-[[(1S)-1-(3-fluoro-5-methylphenyl)-2-hydroxyethyl]carbamoyl]phenyl]pyrazin-2-yl]-2,2-difluorocyclohexyl] benzoate?
The InChIKey is HKYDHIDQQJKZMJ-TXQOIQMMSA-N. The full InChI is InChI=1S/C33H30F4N4O4/c1-18-11-22(13-23(34)12-18)27(17-42)41-31(43)24-9-7-20(14-25(24)35)29-30(38)39-16-26(40-29)21-8-10-28(33(36,37)15-21)45-32(44)19-5-3-2-4-6-19/h2-7,9,11-14,16,21,27-28,42H,8,10,15,17H2,1H3,(H2,38,39)(H,41,43)/t21-,27+,28-/m0/s1.
What are the key properties of [(1S,4S)-4-[5-amino-6-[3-fluoro-4-[[(1S)-1-(3-fluoro-5-methylphenyl)-2-hydroxyethyl]carbamoyl]phenyl]pyrazin-2-yl]-2,2-difluorocyclohexyl] benzoate?
[(1S,4S)-4-[5-amino-6-[3-fluoro-4-[[(1S)-1-(3-fluoro-5-methylphenyl)-2-hydroxyethyl]carbamoyl]phenyl]pyrazin-2-yl]-2,2-difluorocyclohexyl] benzoate has a molecular weight of 622.62 g/mol, XLogP of 5.90, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S)-4-[5-amino-6-[3-fluoro-4-[[(1S)-1-(3-fluoro-5-methylphenyl)-2-hydroxyethyl]carbamoyl]phenyl]pyrazin-2-yl]-2,2-difluorocyclohexyl] benzoate is sourced from PubChem (CID 134216193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).