N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-(3,3-difluorocyclobutyl)-1-methylimidazole-4-sulfonamide

C30H26F6N6O3S2 — CID 142455442

IUPACN-[(4aS,6S)-1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-(3,3-difluorocyclobutyl)-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)N(C2CC(F)(F)C2)[C@H]2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3ncc(C(F)(F)F)s3)C2)c1
InChIInChI=1S/C30H26F6N6O3S2/c1-40-15-25(38-16-40)47(44,45)42(22-11-29(32,33)12-22)21-5-2-18-8-23-17(13-39-41(23)20-6-3-19(31)4-7-20)9-28(18,10-21)26(43)27-37-14-24(46-27)30(34,35)36/h3-4,6-8,13-16,21-22H,2,5,9-12H2,1H3/t21-,28-/m0/s1
InChIKeyLFDLJSDKLZJXTD-KMRXNPHXSA-N
MW696.70 g/mol
LogP6.07
Rot. Bonds7

About N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-(3,3-difluorocyclobutyl)-1-methylimidazole-4-sulfonamide

N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-(3,3-difluorocyclobutyl)-1-methylimidazole-4-sulfonamide (PubChem CID 142455442) has the molecular formula C30H26F6N6O3S2 and a molecular weight of 696.70 g/mol. Its IUPAC name is N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-(3,3-difluorocyclobutyl)-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(4aS,6S)-1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-(3,3-difluorocyclobutyl)-1-methylimidazole-4-sulfonamide
PubChem CID142455442
Molecular FormulaC30H26F6N6O3S2
Molecular Weight696.70 g/mol
Exact Mass696.14
IUPAC NameN-[(4aS,6S)-1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-(3,3-difluorocyclobutyl)-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)N(C2CC(F)(F)C2)[C@H]2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3ncc(C(F)(F)F)s3)C2)c1
InChIInChI=1S/C30H26F6N6O3S2/c1-40-15-25(38-16-40)47(44,45)42(22-11-29(32,33)12-22)21-5-2-18-8-23-17(13-39-41(23)20-6-3-19(31)4-7-20)9-28(18,10-21)26(43)27-37-14-24(46-27)30(34,35)36/h3-4,6-8,13-16,21-22H,2,5,9-12H2,1H3/t21-,28-/m0/s1
InChIKeyLFDLJSDKLZJXTD-KMRXNPHXSA-N
XLogP6.07
TPSA102.98 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.70
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-(3,3-difluorocyclobutyl)-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-(3,3-difluorocyclobutyl)-1-methylimidazole-4-sulfonamide (CID 142455442) is N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-(3,3-difluorocyclobutyl)-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-(3,3-difluorocyclobutyl)-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-(3,3-difluorocyclobutyl)-1-methylimidazole-4-sulfonamide is Cn1cnc(S(=O)(=O)N(C2CC(F)(F)C2)[C@H]2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3ncc(C(F)(F)F)s3)C2)c1.
What is the InChIKey of N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-(3,3-difluorocyclobutyl)-1-methylimidazole-4-sulfonamide?
The InChIKey is LFDLJSDKLZJXTD-KMRXNPHXSA-N. The full InChI is InChI=1S/C30H26F6N6O3S2/c1-40-15-25(38-16-40)47(44,45)42(22-11-29(32,33)12-22)21-5-2-18-8-23-17(13-39-41(23)20-6-3-19(31)4-7-20)9-28(18,10-21)26(43)27-37-14-24(46-27)30(34,35)36/h3-4,6-8,13-16,21-22H,2,5,9-12H2,1H3/t21-,28-/m0/s1.
What are the key properties of N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-(3,3-difluorocyclobutyl)-1-methylimidazole-4-sulfonamide?
N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-(3,3-difluorocyclobutyl)-1-methylimidazole-4-sulfonamide has a molecular weight of 696.70 g/mol, XLogP of 6.07, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-(3,3-difluorocyclobutyl)-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 142455442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).