N-[(4aS,6S)-1-(6-fluoro-3-pyridinyl)-4a-(5-methyl-1,3-thiazole-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methyl-N-propan-2-yl-1,2,4-triazole-3-sulfonamide

C27H29FN8O3S2 — CID 163661996

IUPACN-[(4aS,6S)-1-(6-fluoro-3-pyridinyl)-4a-(5-methyl-1,3-thiazole-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methyl-N-propan-2-yl-1,2,4-triazole-3-sulfonamide
SMILESCc1cnc(C(=O)[C@]23Cc4cnn(-c5ccc(F)nc5)c4C=C2CC[C@H](N(C(C)C)S(=O)(=O)c2ncn(C)n2)C3)s1
InChIInChI=1S/C27H29FN8O3S2/c1-16(2)36(41(38,39)26-31-15-34(4)33-26)20-6-5-19-9-22-18(13-32-35(22)21-7-8-23(28)29-14-21)10-27(19,11-20)24(37)25-30-12-17(3)40-25/h7-9,12-16,20H,5-6,10-11H2,1-4H3/t20-,27-/m0/s1
InChIKeyIVEWSNPRUMJUJT-DCFHFQCYSA-N
MW596.71 g/mol
LogP3.76
Rot. Bonds7

About N-[(4aS,6S)-1-(6-fluoro-3-pyridinyl)-4a-(5-methyl-1,3-thiazole-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methyl-N-propan-2-yl-1,2,4-triazole-3-sulfonamide

N-[(4aS,6S)-1-(6-fluoro-3-pyridinyl)-4a-(5-methyl-1,3-thiazole-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methyl-N-propan-2-yl-1,2,4-triazole-3-sulfonamide (PubChem CID 163661996) has the molecular formula C27H29FN8O3S2 and a molecular weight of 596.71 g/mol. Its IUPAC name is N-[(4aS,6S)-1-(6-fluoro-3-pyridinyl)-4a-(5-methyl-1,3-thiazole-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methyl-N-propan-2-yl-1,2,4-triazole-3-sulfonamide.

Molecular Properties

Compound NameN-[(4aS,6S)-1-(6-fluoro-3-pyridinyl)-4a-(5-methyl-1,3-thiazole-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methyl-N-propan-2-yl-1,2,4-triazole-3-sulfonamide
PubChem CID163661996
Molecular FormulaC27H29FN8O3S2
Molecular Weight596.71 g/mol
Exact Mass596.18
IUPAC NameN-[(4aS,6S)-1-(6-fluoro-3-pyridinyl)-4a-(5-methyl-1,3-thiazole-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methyl-N-propan-2-yl-1,2,4-triazole-3-sulfonamide
SMILESCc1cnc(C(=O)[C@]23Cc4cnn(-c5ccc(F)nc5)c4C=C2CC[C@H](N(C(C)C)S(=O)(=O)c2ncn(C)n2)C3)s1
InChIInChI=1S/C27H29FN8O3S2/c1-16(2)36(41(38,39)26-31-15-34(4)33-26)20-6-5-19-9-22-18(13-32-35(22)21-7-8-23(28)29-14-21)10-27(19,11-20)24(37)25-30-12-17(3)40-25/h7-9,12-16,20H,5-6,10-11H2,1-4H3/t20-,27-/m0/s1
InChIKeyIVEWSNPRUMJUJT-DCFHFQCYSA-N
XLogP3.76
TPSA128.76 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.71
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4aS,6S)-1-(6-fluoro-3-pyridinyl)-4a-(5-methyl-1,3-thiazole-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methyl-N-propan-2-yl-1,2,4-triazole-3-sulfonamide?
The IUPAC name of N-[(4aS,6S)-1-(6-fluoro-3-pyridinyl)-4a-(5-methyl-1,3-thiazole-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methyl-N-propan-2-yl-1,2,4-triazole-3-sulfonamide (CID 163661996) is N-[(4aS,6S)-1-(6-fluoro-3-pyridinyl)-4a-(5-methyl-1,3-thiazole-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methyl-N-propan-2-yl-1,2,4-triazole-3-sulfonamide.
What is the SMILES notation for N-[(4aS,6S)-1-(6-fluoro-3-pyridinyl)-4a-(5-methyl-1,3-thiazole-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methyl-N-propan-2-yl-1,2,4-triazole-3-sulfonamide?
The canonical SMILES for N-[(4aS,6S)-1-(6-fluoro-3-pyridinyl)-4a-(5-methyl-1,3-thiazole-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methyl-N-propan-2-yl-1,2,4-triazole-3-sulfonamide is Cc1cnc(C(=O)[C@]23Cc4cnn(-c5ccc(F)nc5)c4C=C2CC[C@H](N(C(C)C)S(=O)(=O)c2ncn(C)n2)C3)s1.
What is the InChIKey of N-[(4aS,6S)-1-(6-fluoro-3-pyridinyl)-4a-(5-methyl-1,3-thiazole-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methyl-N-propan-2-yl-1,2,4-triazole-3-sulfonamide?
The InChIKey is IVEWSNPRUMJUJT-DCFHFQCYSA-N. The full InChI is InChI=1S/C27H29FN8O3S2/c1-16(2)36(41(38,39)26-31-15-34(4)33-26)20-6-5-19-9-22-18(13-32-35(22)21-7-8-23(28)29-14-21)10-27(19,11-20)24(37)25-30-12-17(3)40-25/h7-9,12-16,20H,5-6,10-11H2,1-4H3/t20-,27-/m0/s1.
What are the key properties of N-[(4aS,6S)-1-(6-fluoro-3-pyridinyl)-4a-(5-methyl-1,3-thiazole-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methyl-N-propan-2-yl-1,2,4-triazole-3-sulfonamide?
N-[(4aS,6S)-1-(6-fluoro-3-pyridinyl)-4a-(5-methyl-1,3-thiazole-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methyl-N-propan-2-yl-1,2,4-triazole-3-sulfonamide has a molecular weight of 596.71 g/mol, XLogP of 3.76, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aS,6S)-1-(6-fluoro-3-pyridinyl)-4a-(5-methyl-1,3-thiazole-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methyl-N-propan-2-yl-1,2,4-triazole-3-sulfonamide is sourced from PubChem (CID 163661996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).