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-[(1-hydroxycyclopropyl)methyl]-1-methylpyrazole-3-sulfonamide

C30H28F4N6O4S2 — CID 142456166

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-[(1-hydroxycyclopropyl)methyl]-1-methylpyrazole-3-sulfonamide
SMILESCn1ccc(S(=O)(=O)N(CC2(O)CC2)[C@H]2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3ncc(C(F)(F)F)s3)C2)n1
InChIInChI=1S/C30H28F4N6O4S2/c1-38-11-8-25(37-38)46(43,44)39(17-28(42)9-10-28)22-5-2-19-12-23-18(15-36-40(23)21-6-3-20(31)4-7-21)13-29(19,14-22)26(41)27-35-16-24(45-27)30(32,33)34/h3-4,6-8,11-12,15-16,22,42H,2,5,9-10,13-14,17H2,1H3/t22-,29-/m0/s1
InChIKeyKHQDRURLLMKOBJ-ZTOMLWHTSA-N
MW676.72 g/mol
LogP4.80
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-[(1-hydroxycyclopropyl)methyl]-1-methylpyrazole-3-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-[(1-hydroxycyclopropyl)methyl]-1-methylpyrazole-3-sulfonamide (PubChem CID 142456166) has the molecular formula C30H28F4N6O4S2 and a molecular weight of 676.72 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-[(1-hydroxycyclopropyl)methyl]-1-methylpyrazole-3-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-[(1-hydroxycyclopropyl)methyl]-1-methylpyrazole-3-sulfonamide
PubChem CID142456166
Molecular FormulaC30H28F4N6O4S2
Molecular Weight676.72 g/mol
Exact Mass676.15
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-[(1-hydroxycyclopropyl)methyl]-1-methylpyrazole-3-sulfonamide
SMILESCn1ccc(S(=O)(=O)N(CC2(O)CC2)[C@H]2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3ncc(C(F)(F)F)s3)C2)n1
InChIInChI=1S/C30H28F4N6O4S2/c1-38-11-8-25(37-38)46(43,44)39(17-28(42)9-10-28)22-5-2-19-12-23-18(15-36-40(23)21-6-3-20(31)4-7-21)13-29(19,14-22)26(41)27-35-16-24(45-27)30(32,33)34/h3-4,6-8,11-12,15-16,22,42H,2,5,9-10,13-14,17H2,1H3/t22-,29-/m0/s1
InChIKeyKHQDRURLLMKOBJ-ZTOMLWHTSA-N
XLogP4.80
TPSA123.21 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.72
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-[(1-hydroxycyclopropyl)methyl]-1-methylpyrazole-3-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-[(1-hydroxycyclopropyl)methyl]-1-methylpyrazole-3-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-[(1-hydroxycyclopropyl)methyl]-1-methylpyrazole-3-sulfonamide (CID 142456166) 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-[(1-hydroxycyclopropyl)methyl]-1-methylpyrazole-3-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-[(1-hydroxycyclopropyl)methyl]-1-methylpyrazole-3-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-[(1-hydroxycyclopropyl)methyl]-1-methylpyrazole-3-sulfonamide is Cn1ccc(S(=O)(=O)N(CC2(O)CC2)[C@H]2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3ncc(C(F)(F)F)s3)C2)n1.
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-[(1-hydroxycyclopropyl)methyl]-1-methylpyrazole-3-sulfonamide?
The InChIKey is KHQDRURLLMKOBJ-ZTOMLWHTSA-N. The full InChI is InChI=1S/C30H28F4N6O4S2/c1-38-11-8-25(37-38)46(43,44)39(17-28(42)9-10-28)22-5-2-19-12-23-18(15-36-40(23)21-6-3-20(31)4-7-21)13-29(19,14-22)26(41)27-35-16-24(45-27)30(32,33)34/h3-4,6-8,11-12,15-16,22,42H,2,5,9-10,13-14,17H2,1H3/t22-,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-[(1-hydroxycyclopropyl)methyl]-1-methylpyrazole-3-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-[(1-hydroxycyclopropyl)methyl]-1-methylpyrazole-3-sulfonamide has a molecular weight of 676.72 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 10 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-[(1-hydroxycyclopropyl)methyl]-1-methylpyrazole-3-sulfonamide is sourced from PubChem (CID 142456166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).