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

C31H32FN7O3S2 — CID 142455396

IUPACN-[(4aS,6S)-4a-(4-cyclopropyl-1,3-thiazole-2-carbonyl)-1-(4-fluorophenyl)-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)c3nc(C4CC4)cs3)C2)n1
InChIInChI=1S/C31H32FN7O3S2/c1-37-33-16-28(36-37)44(41,42)38(17-19-2-3-19)25-9-6-22-12-27-21(15-34-39(27)24-10-7-23(32)8-11-24)13-31(22,14-25)29(40)30-35-26(18-43-30)20-4-5-20/h7-8,10-12,15-16,18-20,25H,2-6,9,13-14,17H2,1H3/t25-,31-/m0/s1
InChIKeySYLYHIBGMWDFFY-FKAPRUDGSA-N
MW633.78 g/mol
LogP4.94
Rot. Bonds9

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

N-[(4aS,6S)-4a-(4-cyclopropyl-1,3-thiazole-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-(cyclopropylmethyl)-2-methyltriazole-4-sulfonamide (PubChem CID 142455396) has the molecular formula C31H32FN7O3S2 and a molecular weight of 633.78 g/mol. Its IUPAC name is N-[(4aS,6S)-4a-(4-cyclopropyl-1,3-thiazole-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-(cyclopropylmethyl)-2-methyltriazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(4aS,6S)-4a-(4-cyclopropyl-1,3-thiazole-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-(cyclopropylmethyl)-2-methyltriazole-4-sulfonamide
PubChem CID142455396
Molecular FormulaC31H32FN7O3S2
Molecular Weight633.78 g/mol
Exact Mass633.20
IUPAC NameN-[(4aS,6S)-4a-(4-cyclopropyl-1,3-thiazole-2-carbonyl)-1-(4-fluorophenyl)-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)c3nc(C4CC4)cs3)C2)n1
InChIInChI=1S/C31H32FN7O3S2/c1-37-33-16-28(36-37)44(41,42)38(17-19-2-3-19)25-9-6-22-12-27-21(15-34-39(27)24-10-7-23(32)8-11-24)13-31(22,14-25)29(40)30-35-26(18-43-30)20-4-5-20/h7-8,10-12,15-16,18-20,25H,2-6,9,13-14,17H2,1H3/t25-,31-/m0/s1
InChIKeySYLYHIBGMWDFFY-FKAPRUDGSA-N
XLogP4.94
TPSA115.87 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.78
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze N-[(4aS,6S)-4a-(4-cyclopropyl-1,3-thiazole-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-(cyclopropylmethyl)-2-methyltriazole-4-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4aS,6S)-4a-(4-cyclopropyl-1,3-thiazole-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-(cyclopropylmethyl)-2-methyltriazole-4-sulfonamide?
The IUPAC name of N-[(4aS,6S)-4a-(4-cyclopropyl-1,3-thiazole-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-(cyclopropylmethyl)-2-methyltriazole-4-sulfonamide (CID 142455396) is N-[(4aS,6S)-4a-(4-cyclopropyl-1,3-thiazole-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-(cyclopropylmethyl)-2-methyltriazole-4-sulfonamide.
What is the SMILES notation for N-[(4aS,6S)-4a-(4-cyclopropyl-1,3-thiazole-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-(cyclopropylmethyl)-2-methyltriazole-4-sulfonamide?
The canonical SMILES for N-[(4aS,6S)-4a-(4-cyclopropyl-1,3-thiazole-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-(cyclopropylmethyl)-2-methyltriazole-4-sulfonamide is Cn1ncc(S(=O)(=O)N(CC2CC2)[C@H]2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3nc(C4CC4)cs3)C2)n1.
What is the InChIKey of N-[(4aS,6S)-4a-(4-cyclopropyl-1,3-thiazole-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-(cyclopropylmethyl)-2-methyltriazole-4-sulfonamide?
The InChIKey is SYLYHIBGMWDFFY-FKAPRUDGSA-N. The full InChI is InChI=1S/C31H32FN7O3S2/c1-37-33-16-28(36-37)44(41,42)38(17-19-2-3-19)25-9-6-22-12-27-21(15-34-39(27)24-10-7-23(32)8-11-24)13-31(22,14-25)29(40)30-35-26(18-43-30)20-4-5-20/h7-8,10-12,15-16,18-20,25H,2-6,9,13-14,17H2,1H3/t25-,31-/m0/s1.
What are the key properties of N-[(4aS,6S)-4a-(4-cyclopropyl-1,3-thiazole-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-(cyclopropylmethyl)-2-methyltriazole-4-sulfonamide?
N-[(4aS,6S)-4a-(4-cyclopropyl-1,3-thiazole-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-(cyclopropylmethyl)-2-methyltriazole-4-sulfonamide has a molecular weight of 633.78 g/mol, XLogP of 4.94, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aS,6S)-4a-(4-cyclopropyl-1,3-thiazole-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-(cyclopropylmethyl)-2-methyltriazole-4-sulfonamide is sourced from PubChem (CID 142455396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).