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HJEGGBAWFLFPPG-QCDSWUKFSA-N

C31H29F4N7O3S — CID 142455677

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]-N-(cyclopropylmethyl)-2-methyltriazole-4-sulfonamide
SMILESCn1ncc(S(=O)(=O)N(CC2CC2)[C@H]2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3ccc(C(F)(F)F)cn3)C2)n1
InChIInChI=1S/C31H29F4N7O3S/c1-40-37-17-28(39-40)46(44,45)41(18-19-2-3-19)25-8-4-21-12-27-20(15-38-42(27)24-9-6-23(32)7-10-24)13-30(21,14-25)29(43)26-11-5-22(16-36-26)31(33,34)35/h5-7,9-12,15-17,19,25H,2-4,8,13-14,18H2,1H3/t25-,30-/m0/s1
InChIKeyHJEGGBAWFLFPPG-QCDSWUKFSA-N
MW655.68 g/mol
LogP5.02
Rot. Bonds8

About HJEGGBAWFLFPPG-QCDSWUKFSA-N

HJEGGBAWFLFPPG-QCDSWUKFSA-N (PubChem CID 142455677) 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]-N-(cyclopropylmethyl)-2-methyltriazole-4-sulfonamide.

Molecular Properties

Compound NameHJEGGBAWFLFPPG-QCDSWUKFSA-N
PubChem CID142455677
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]-N-(cyclopropylmethyl)-2-methyltriazole-4-sulfonamide
SMILESCn1ncc(S(=O)(=O)N(CC2CC2)[C@H]2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3ccc(C(F)(F)F)cn3)C2)n1
InChIInChI=1S/C31H29F4N7O3S/c1-40-37-17-28(39-40)46(44,45)41(18-19-2-3-19)25-8-4-21-12-27-20(15-38-42(27)24-9-6-23(32)7-10-24)13-30(21,14-25)29(43)26-11-5-22(16-36-26)31(33,34)35/h5-7,9-12,15-17,19,25H,2-4,8,13-14,18H2,1H3/t25-,30-/m0/s1
InChIKeyHJEGGBAWFLFPPG-QCDSWUKFSA-N
XLogP5.02
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 ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of HJEGGBAWFLFPPG-QCDSWUKFSA-N?
The IUPAC name of HJEGGBAWFLFPPG-QCDSWUKFSA-N (CID 142455677) is N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-(cyclopropylmethyl)-2-methyltriazole-4-sulfonamide.
What is the SMILES notation for HJEGGBAWFLFPPG-QCDSWUKFSA-N?
The canonical SMILES for HJEGGBAWFLFPPG-QCDSWUKFSA-N is Cn1ncc(S(=O)(=O)N(CC2CC2)[C@H]2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3ccc(C(F)(F)F)cn3)C2)n1.
What is the InChIKey of HJEGGBAWFLFPPG-QCDSWUKFSA-N?
The InChIKey is HJEGGBAWFLFPPG-QCDSWUKFSA-N. The full InChI is InChI=1S/C31H29F4N7O3S/c1-40-37-17-28(39-40)46(44,45)41(18-19-2-3-19)25-8-4-21-12-27-20(15-38-42(27)24-9-6-23(32)7-10-24)13-30(21,14-25)29(43)26-11-5-22(16-36-26)31(33,34)35/h5-7,9-12,15-17,19,25H,2-4,8,13-14,18H2,1H3/t25-,30-/m0/s1.
What are the key properties of HJEGGBAWFLFPPG-QCDSWUKFSA-N?
HJEGGBAWFLFPPG-QCDSWUKFSA-N has a molecular weight of 655.68 g/mol, XLogP of 5.02, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for HJEGGBAWFLFPPG-QCDSWUKFSA-N is sourced from PubChem (CID 142455677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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