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IHXDHTBJBHDZNH-QCDSWUKFSA-N

C31H29F4N7O3S — CID 142455905

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-(cyclopropylmethyl)-N-methyltriazole-4-sulfonamide
SMILESCN([C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(C(F)(F)F)ccn2)C1)S(=O)(=O)c1cnn(CC2CC2)n1
InChIInChI=1S/C31H29F4N7O3S/c1-40(46(44,45)28-17-37-41(39-28)18-19-2-3-19)25-7-4-21-13-27-20(16-38-42(27)24-8-5-23(32)6-9-24)14-30(21,15-25)29(43)26-12-22(10-11-36-26)31(33,34)35/h5-6,8-13,16-17,19,25H,2-4,7,14-15,18H2,1H3/t25-,30-/m0/s1
InChIKeyIHXDHTBJBHDZNH-QCDSWUKFSA-N
MW655.68 g/mol
LogP5.11
Rot. Bonds8

About IHXDHTBJBHDZNH-QCDSWUKFSA-N

IHXDHTBJBHDZNH-QCDSWUKFSA-N (PubChem CID 142455905) 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-(cyclopropylmethyl)-N-methyltriazole-4-sulfonamide.

Molecular Properties

Compound NameIHXDHTBJBHDZNH-QCDSWUKFSA-N
PubChem CID142455905
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-(cyclopropylmethyl)-N-methyltriazole-4-sulfonamide
SMILESCN([C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(C(F)(F)F)ccn2)C1)S(=O)(=O)c1cnn(CC2CC2)n1
InChIInChI=1S/C31H29F4N7O3S/c1-40(46(44,45)28-17-37-41(39-28)18-19-2-3-19)25-7-4-21-13-27-20(16-38-42(27)24-8-5-23(32)6-9-24)14-30(21,15-25)29(43)26-12-22(10-11-36-26)31(33,34)35/h5-6,8-13,16-17,19,25H,2-4,7,14-15,18H2,1H3/t25-,30-/m0/s1
InChIKeyIHXDHTBJBHDZNH-QCDSWUKFSA-N
XLogP5.11
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 ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of IHXDHTBJBHDZNH-QCDSWUKFSA-N?
The IUPAC name of IHXDHTBJBHDZNH-QCDSWUKFSA-N (CID 142455905) 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-(cyclopropylmethyl)-N-methyltriazole-4-sulfonamide.
What is the SMILES notation for IHXDHTBJBHDZNH-QCDSWUKFSA-N?
The canonical SMILES for IHXDHTBJBHDZNH-QCDSWUKFSA-N is CN([C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(C(F)(F)F)ccn2)C1)S(=O)(=O)c1cnn(CC2CC2)n1.
What is the InChIKey of IHXDHTBJBHDZNH-QCDSWUKFSA-N?
The InChIKey is IHXDHTBJBHDZNH-QCDSWUKFSA-N. The full InChI is InChI=1S/C31H29F4N7O3S/c1-40(46(44,45)28-17-37-41(39-28)18-19-2-3-19)25-7-4-21-13-27-20(16-38-42(27)24-8-5-23(32)6-9-24)14-30(21,15-25)29(43)26-12-22(10-11-36-26)31(33,34)35/h5-6,8-13,16-17,19,25H,2-4,7,14-15,18H2,1H3/t25-,30-/m0/s1.
What are the key properties of IHXDHTBJBHDZNH-QCDSWUKFSA-N?
IHXDHTBJBHDZNH-QCDSWUKFSA-N has a molecular weight of 655.68 g/mol, XLogP of 5.11, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for IHXDHTBJBHDZNH-QCDSWUKFSA-N is sourced from PubChem (CID 142455905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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