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KQCTVJDHAHDITB-OUTSHDOLSA-N

C30H27F4N7O3S — CID 142455970

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]-N-cyclopropyl-1-methyltriazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)N(C2CC2)[C@H]2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3cc(C(F)(F)F)ccn3)C2)nn1
InChIInChI=1S/C30H27F4N7O3S/c1-39-17-27(37-38-39)45(43,44)41(23-8-9-23)24-5-2-19-13-26-18(16-36-40(26)22-6-3-21(31)4-7-22)14-29(19,15-24)28(42)25-12-20(10-11-35-25)30(32,33)34/h3-4,6-7,10-13,16-17,23-24H,2,5,8-9,14-15H2,1H3/t24-,29-/m0/s1
InChIKeyKQCTVJDHAHDITB-OUTSHDOLSA-N
MW641.65 g/mol
LogP4.77
Rot. Bonds7

About KQCTVJDHAHDITB-OUTSHDOLSA-N

KQCTVJDHAHDITB-OUTSHDOLSA-N (PubChem CID 142455970) has the molecular formula C30H27F4N7O3S and a molecular weight of 641.65 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]-N-cyclopropyl-1-methyltriazole-4-sulfonamide.

Molecular Properties

Compound NameKQCTVJDHAHDITB-OUTSHDOLSA-N
PubChem CID142455970
Molecular FormulaC30H27F4N7O3S
Molecular Weight641.65 g/mol
Exact Mass641.18
IUPAC NameN-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-1-methyltriazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)N(C2CC2)[C@H]2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3cc(C(F)(F)F)ccn3)C2)nn1
InChIInChI=1S/C30H27F4N7O3S/c1-39-17-27(37-38-39)45(43,44)41(23-8-9-23)24-5-2-19-13-26-18(16-36-40(26)22-6-3-21(31)4-7-22)14-29(19,15-24)28(42)25-12-20(10-11-35-25)30(32,33)34/h3-4,6-7,10-13,16-17,23-24H,2,5,8-9,14-15H2,1H3/t24-,29-/m0/s1
InChIKeyKQCTVJDHAHDITB-OUTSHDOLSA-N
XLogP4.77
TPSA115.87 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.65
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of KQCTVJDHAHDITB-OUTSHDOLSA-N?
The IUPAC name of KQCTVJDHAHDITB-OUTSHDOLSA-N (CID 142455970) is N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-1-methyltriazole-4-sulfonamide.
What is the SMILES notation for KQCTVJDHAHDITB-OUTSHDOLSA-N?
The canonical SMILES for KQCTVJDHAHDITB-OUTSHDOLSA-N is Cn1cc(S(=O)(=O)N(C2CC2)[C@H]2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3cc(C(F)(F)F)ccn3)C2)nn1.
What is the InChIKey of KQCTVJDHAHDITB-OUTSHDOLSA-N?
The InChIKey is KQCTVJDHAHDITB-OUTSHDOLSA-N. The full InChI is InChI=1S/C30H27F4N7O3S/c1-39-17-27(37-38-39)45(43,44)41(23-8-9-23)24-5-2-19-13-26-18(16-36-40(26)22-6-3-21(31)4-7-22)14-29(19,15-24)28(42)25-12-20(10-11-35-25)30(32,33)34/h3-4,6-7,10-13,16-17,23-24H,2,5,8-9,14-15H2,1H3/t24-,29-/m0/s1.
What are the key properties of KQCTVJDHAHDITB-OUTSHDOLSA-N?
KQCTVJDHAHDITB-OUTSHDOLSA-N has a molecular weight of 641.65 g/mol, XLogP of 4.77, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for KQCTVJDHAHDITB-OUTSHDOLSA-N is sourced from PubChem (CID 142455970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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