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VYMSSYJRDNRMBE-QCDSWUKFSA-N

C31H29F4N7O3S — CID 142455872

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[(4aS,6S)-1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-2-cyclopropyl-N-ethyltriazole-4-sulfonamide
SMILESCCN([C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2ccc(C(F)(F)F)cn2)C1)S(=O)(=O)c1cnn(C2CC2)n1
InChIInChI=1S/C31H29F4N7O3S/c1-2-40(46(44,45)28-18-38-42(39-28)24-10-11-24)25-7-3-20-13-27-19(16-37-41(27)23-8-5-22(32)6-9-23)14-30(20,15-25)29(43)26-12-4-21(17-36-26)31(33,34)35/h4-6,8-9,12-13,16-18,24-25H,2-3,7,10-11,14-15H2,1H3/t25-,30-/m0/s1
InChIKeyVYMSSYJRDNRMBE-QCDSWUKFSA-N
MW655.68 g/mol
LogP5.42
Rot. Bonds8

About VYMSSYJRDNRMBE-QCDSWUKFSA-N

VYMSSYJRDNRMBE-QCDSWUKFSA-N (PubChem CID 142455872) has the molecular formula C31H29F4N7O3S and a molecular weight of 655.68 g/mol. Its IUPAC name is N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-2-cyclopropyl-N-ethyltriazole-4-sulfonamide.

Molecular Properties

Compound NameVYMSSYJRDNRMBE-QCDSWUKFSA-N
PubChem CID142455872
Molecular FormulaC31H29F4N7O3S
Molecular Weight655.68 g/mol
Exact Mass655.20
IUPAC NameN-[(4aS,6S)-1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-2-cyclopropyl-N-ethyltriazole-4-sulfonamide
SMILESCCN([C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2ccc(C(F)(F)F)cn2)C1)S(=O)(=O)c1cnn(C2CC2)n1
InChIInChI=1S/C31H29F4N7O3S/c1-2-40(46(44,45)28-18-38-42(39-28)24-10-11-24)25-7-3-20-13-27-19(16-37-41(27)23-8-5-22(32)6-9-23)14-30(20,15-25)29(43)26-12-4-21(17-36-26)31(33,34)35/h4-6,8-9,12-13,16-18,24-25H,2-3,7,10-11,14-15H2,1H3/t25-,30-/m0/s1
InChIKeyVYMSSYJRDNRMBE-QCDSWUKFSA-N
XLogP5.42
TPSA115.87 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.68
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of VYMSSYJRDNRMBE-QCDSWUKFSA-N?
The IUPAC name of VYMSSYJRDNRMBE-QCDSWUKFSA-N (CID 142455872) is N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-2-cyclopropyl-N-ethyltriazole-4-sulfonamide.
What is the SMILES notation for VYMSSYJRDNRMBE-QCDSWUKFSA-N?
The canonical SMILES for VYMSSYJRDNRMBE-QCDSWUKFSA-N is CCN([C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2ccc(C(F)(F)F)cn2)C1)S(=O)(=O)c1cnn(C2CC2)n1.
What is the InChIKey of VYMSSYJRDNRMBE-QCDSWUKFSA-N?
The InChIKey is VYMSSYJRDNRMBE-QCDSWUKFSA-N. The full InChI is InChI=1S/C31H29F4N7O3S/c1-2-40(46(44,45)28-18-38-42(39-28)24-10-11-24)25-7-3-20-13-27-19(16-37-41(27)23-8-5-22(32)6-9-23)14-30(20,15-25)29(43)26-12-4-21(17-36-26)31(33,34)35/h4-6,8-9,12-13,16-18,24-25H,2-3,7,10-11,14-15H2,1H3/t25-,30-/m0/s1.
What are the key properties of VYMSSYJRDNRMBE-QCDSWUKFSA-N?
VYMSSYJRDNRMBE-QCDSWUKFSA-N has a molecular weight of 655.68 g/mol, XLogP of 5.42, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for VYMSSYJRDNRMBE-QCDSWUKFSA-N is sourced from PubChem (CID 142455872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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