N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-(difluoromethyl)-N-ethylpyrazole-4-sulfonamide

C30H26F6N6O3S — CID 142456097

IUPACN-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-(difluoromethyl)-N-ethylpyrazole-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(C(F)F)c1
InChIInChI=1S/C30H26F6N6O3S/c1-2-41(46(44,45)24-16-38-40(17-24)28(32)33)23-6-3-19-12-26-18(15-39-42(26)22-7-4-21(31)5-8-22)13-29(19,14-23)27(43)25-11-20(9-10-37-25)30(34,35)36/h4-5,7-12,15-17,23,28H,2-3,6,13-14H2,1H3/t23-,29-/m0/s1
InChIKeyUJJAZHCJURRODO-IADCTJSHSA-N
MW664.63 g/mol
LogP6.09
Rot. Bonds8

About N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-(difluoromethyl)-N-ethylpyrazole-4-sulfonamide

N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-(difluoromethyl)-N-ethylpyrazole-4-sulfonamide (PubChem CID 142456097) has the molecular formula C30H26F6N6O3S and a molecular weight of 664.63 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]-1-(difluoromethyl)-N-ethylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-(difluoromethyl)-N-ethylpyrazole-4-sulfonamide
PubChem CID142456097
Molecular FormulaC30H26F6N6O3S
Molecular Weight664.63 g/mol
Exact Mass664.17
IUPAC NameN-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-(difluoromethyl)-N-ethylpyrazole-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(C(F)F)c1
InChIInChI=1S/C30H26F6N6O3S/c1-2-41(46(44,45)24-16-38-40(17-24)28(32)33)23-6-3-19-12-26-18(15-39-42(26)22-7-4-21(31)5-8-22)13-29(19,14-23)27(43)25-11-20(9-10-37-25)30(34,35)36/h4-5,7-12,15-17,23,28H,2-3,6,13-14H2,1H3/t23-,29-/m0/s1
InChIKeyUJJAZHCJURRODO-IADCTJSHSA-N
XLogP6.09
TPSA102.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.63
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-(difluoromethyl)-N-ethylpyrazole-4-sulfonamide?
The IUPAC name of N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-(difluoromethyl)-N-ethylpyrazole-4-sulfonamide (CID 142456097) is N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-(difluoromethyl)-N-ethylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-(difluoromethyl)-N-ethylpyrazole-4-sulfonamide?
The canonical SMILES for N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-(difluoromethyl)-N-ethylpyrazole-4-sulfonamide 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(C(F)F)c1.
What is the InChIKey of N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-(difluoromethyl)-N-ethylpyrazole-4-sulfonamide?
The InChIKey is UJJAZHCJURRODO-IADCTJSHSA-N. The full InChI is InChI=1S/C30H26F6N6O3S/c1-2-41(46(44,45)24-16-38-40(17-24)28(32)33)23-6-3-19-12-26-18(15-39-42(26)22-7-4-21(31)5-8-22)13-29(19,14-23)27(43)25-11-20(9-10-37-25)30(34,35)36/h4-5,7-12,15-17,23,28H,2-3,6,13-14H2,1H3/t23-,29-/m0/s1.
What are the key properties of N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-(difluoromethyl)-N-ethylpyrazole-4-sulfonamide?
N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-(difluoromethyl)-N-ethylpyrazole-4-sulfonamide has a molecular weight of 664.63 g/mol, XLogP of 6.09, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-(difluoromethyl)-N-ethylpyrazole-4-sulfonamide is sourced from PubChem (CID 142456097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).