2-[(9S)-7-[4-[(6-cyano-3-pyridinyl)amino]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid

C25H21N7O2S — CID 68552437

IUPAC2-[(9S)-7-[4-[(6-cyano-3-pyridinyl)amino]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid
SMILESCc1sc2c(c1C)C(c1ccc(Nc3ccc(C#N)nc3)cc1)=N[C@@H](CC(=O)O)c1nnc(C)n1-2
InChIInChI=1S/C25H21N7O2S/c1-13-14(2)35-25-22(13)23(29-20(10-21(33)34)24-31-30-15(3)32(24)25)16-4-6-17(7-5-16)28-19-9-8-18(11-26)27-12-19/h4-9,12,20,28H,10H2,1-3H3,(H,33,34)/t20-/m0/s1
InChIKeyFNMJMXHBVWVPBX-FQEVSTJZSA-N
MW483.56 g/mol
LogP4.63
Rot. Bonds5

About 2-[(9S)-7-[4-[(6-cyano-3-pyridinyl)amino]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid

2-[(9S)-7-[4-[(6-cyano-3-pyridinyl)amino]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid (PubChem CID 68552437) has the molecular formula C25H21N7O2S and a molecular weight of 483.56 g/mol. Its IUPAC name is 2-[(9S)-7-[4-[(6-cyano-3-pyridinyl)amino]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid.

Molecular Properties

Compound Name2-[(9S)-7-[4-[(6-cyano-3-pyridinyl)amino]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid
PubChem CID68552437
Molecular FormulaC25H21N7O2S
Molecular Weight483.56 g/mol
Exact Mass483.15
IUPAC Name2-[(9S)-7-[4-[(6-cyano-3-pyridinyl)amino]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid
SMILESCc1sc2c(c1C)C(c1ccc(Nc3ccc(C#N)nc3)cc1)=N[C@@H](CC(=O)O)c1nnc(C)n1-2
InChIInChI=1S/C25H21N7O2S/c1-13-14(2)35-25-22(13)23(29-20(10-21(33)34)24-31-30-15(3)32(24)25)16-4-6-17(7-5-16)28-19-9-8-18(11-26)27-12-19/h4-9,12,20,28H,10H2,1-3H3,(H,33,34)/t20-/m0/s1
InChIKeyFNMJMXHBVWVPBX-FQEVSTJZSA-N
XLogP4.63
TPSA129.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.56
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[(9S)-7-[4-[(6-cyano-3-pyridinyl)amino]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(9S)-7-[4-[(6-cyano-3-pyridinyl)amino]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid?
The IUPAC name of 2-[(9S)-7-[4-[(6-cyano-3-pyridinyl)amino]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid (CID 68552437) is 2-[(9S)-7-[4-[(6-cyano-3-pyridinyl)amino]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid.
What is the SMILES notation for 2-[(9S)-7-[4-[(6-cyano-3-pyridinyl)amino]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid?
The canonical SMILES for 2-[(9S)-7-[4-[(6-cyano-3-pyridinyl)amino]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid is Cc1sc2c(c1C)C(c1ccc(Nc3ccc(C#N)nc3)cc1)=N[C@@H](CC(=O)O)c1nnc(C)n1-2.
What is the InChIKey of 2-[(9S)-7-[4-[(6-cyano-3-pyridinyl)amino]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid?
The InChIKey is FNMJMXHBVWVPBX-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H21N7O2S/c1-13-14(2)35-25-22(13)23(29-20(10-21(33)34)24-31-30-15(3)32(24)25)16-4-6-17(7-5-16)28-19-9-8-18(11-26)27-12-19/h4-9,12,20,28H,10H2,1-3H3,(H,33,34)/t20-/m0/s1.
What are the key properties of 2-[(9S)-7-[4-[(6-cyano-3-pyridinyl)amino]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid?
2-[(9S)-7-[4-[(6-cyano-3-pyridinyl)amino]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid has a molecular weight of 483.56 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9S)-7-[4-[(6-cyano-3-pyridinyl)amino]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid is sourced from PubChem (CID 68552437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).