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YYVYVJJMVJLEQX-QCDSWUKFSA-N

C31H29F4N7O3S — CID 142455748

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

IUPACN-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(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)c2cc(C(F)(F)F)ccn2)C1)S(=O)(=O)c1cnn(C2CC2)n1
InChIInChI=1S/C31H29F4N7O3S/c1-2-40(46(44,45)28-18-38-42(39-28)24-9-10-24)25-6-3-20-14-27-19(17-37-41(27)23-7-4-22(32)5-8-23)15-30(20,16-25)29(43)26-13-21(11-12-36-26)31(33,34)35/h4-5,7-8,11-14,17-18,24-25H,2-3,6,9-10,15-16H2,1H3/t25-,30-/m0/s1
InChIKeyYYVYVJJMVJLEQX-QCDSWUKFSA-N
MW655.68 g/mol
LogP5.42
Rot. Bonds8

About YYVYVJJMVJLEQX-QCDSWUKFSA-N

YYVYVJJMVJLEQX-QCDSWUKFSA-N (PubChem CID 142455748) 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-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-2-cyclopropyl-N-ethyltriazole-4-sulfonamide.

Molecular Properties

Compound NameYYVYVJJMVJLEQX-QCDSWUKFSA-N
PubChem CID142455748
Molecular FormulaC31H29F4N7O3S
Molecular Weight655.68 g/mol
Exact Mass655.20
IUPAC NameN-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(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)c2cc(C(F)(F)F)ccn2)C1)S(=O)(=O)c1cnn(C2CC2)n1
InChIInChI=1S/C31H29F4N7O3S/c1-2-40(46(44,45)28-18-38-42(39-28)24-9-10-24)25-6-3-20-14-27-19(17-37-41(27)23-7-4-22(32)5-8-23)15-30(20,16-25)29(43)26-13-21(11-12-36-26)31(33,34)35/h4-5,7-8,11-14,17-18,24-25H,2-3,6,9-10,15-16H2,1H3/t25-,30-/m0/s1
InChIKeyYYVYVJJMVJLEQX-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 YYVYVJJMVJLEQX-QCDSWUKFSA-N?
The IUPAC name of YYVYVJJMVJLEQX-QCDSWUKFSA-N (CID 142455748) is N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(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 YYVYVJJMVJLEQX-QCDSWUKFSA-N?
The canonical SMILES for YYVYVJJMVJLEQX-QCDSWUKFSA-N is CCN([C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(C(F)(F)F)ccn2)C1)S(=O)(=O)c1cnn(C2CC2)n1.
What is the InChIKey of YYVYVJJMVJLEQX-QCDSWUKFSA-N?
The InChIKey is YYVYVJJMVJLEQX-QCDSWUKFSA-N. The full InChI is InChI=1S/C31H29F4N7O3S/c1-2-40(46(44,45)28-18-38-42(39-28)24-9-10-24)25-6-3-20-14-27-19(17-37-41(27)23-7-4-22(32)5-8-23)15-30(20,16-25)29(43)26-13-21(11-12-36-26)31(33,34)35/h4-5,7-8,11-14,17-18,24-25H,2-3,6,9-10,15-16H2,1H3/t25-,30-/m0/s1.
What are the key properties of YYVYVJJMVJLEQX-QCDSWUKFSA-N?
YYVYVJJMVJLEQX-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 YYVYVJJMVJLEQX-QCDSWUKFSA-N is sourced from PubChem (CID 142455748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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