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-(cyclopropylmethyl)-1-methylimidazole-4-sulfonamide

C30H28F4N6O3S2 — CID 142455774

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-(cyclopropylmethyl)-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)N(CC2CC2)[C@H]2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3ncc(C(F)(F)F)s3)C2)c1
InChIInChI=1S/C30H28F4N6O3S2/c1-38-16-26(36-17-38)45(42,43)39(15-18-2-3-18)23-7-4-20-10-24-19(13-37-40(24)22-8-5-21(31)6-9-22)11-29(20,12-23)27(41)28-35-14-25(44-28)30(32,33)34/h5-6,8-10,13-14,16-18,23H,2-4,7,11-12,15H2,1H3/t23-,29-/m0/s1
InChIKeyLMAXLKLPSSIADV-IADCTJSHSA-N
MW660.72 g/mol
LogP5.68
Rot. Bonds8

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-(cyclopropylmethyl)-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-(cyclopropylmethyl)-1-methylimidazole-4-sulfonamide (PubChem CID 142455774) has the molecular formula C30H28F4N6O3S2 and a molecular weight of 660.72 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-(cyclopropylmethyl)-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-(cyclopropylmethyl)-1-methylimidazole-4-sulfonamide
PubChem CID142455774
Molecular FormulaC30H28F4N6O3S2
Molecular Weight660.72 g/mol
Exact Mass660.16
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-(cyclopropylmethyl)-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)N(CC2CC2)[C@H]2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3ncc(C(F)(F)F)s3)C2)c1
InChIInChI=1S/C30H28F4N6O3S2/c1-38-16-26(36-17-38)45(42,43)39(15-18-2-3-18)23-7-4-20-10-24-19(13-37-40(24)22-8-5-21(31)6-9-22)11-29(20,12-23)27(41)28-35-14-25(44-28)30(32,33)34/h5-6,8-10,13-14,16-18,23H,2-4,7,11-12,15H2,1H3/t23-,29-/m0/s1
InChIKeyLMAXLKLPSSIADV-IADCTJSHSA-N
XLogP5.68
TPSA102.98 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.72
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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-(cyclopropylmethyl)-1-methylimidazole-4-sulfonamide with MolForge

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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-(cyclopropylmethyl)-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-(cyclopropylmethyl)-1-methylimidazole-4-sulfonamide (CID 142455774) 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-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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-(cyclopropylmethyl)-1-methylimidazole-4-sulfonamide is Cn1cnc(S(=O)(=O)N(CC2CC2)[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-(cyclopropylmethyl)-1-methylimidazole-4-sulfonamide?
The InChIKey is LMAXLKLPSSIADV-IADCTJSHSA-N. The full InChI is InChI=1S/C30H28F4N6O3S2/c1-38-16-26(36-17-38)45(42,43)39(15-18-2-3-18)23-7-4-20-10-24-19(13-37-40(24)22-8-5-21(31)6-9-22)11-29(20,12-23)27(41)28-35-14-25(44-28)30(32,33)34/h5-6,8-10,13-14,16-18,23H,2-4,7,11-12,15H2,1H3/t23-,29-/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-(cyclopropylmethyl)-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-(cyclopropylmethyl)-1-methylimidazole-4-sulfonamide has a molecular weight of 660.72 g/mol, XLogP of 5.68, 8 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-(cyclopropylmethyl)-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 142455774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).