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]-N-cyclopropyl-1-methylpyrazole-3-sulfonamide

C28H28FN7O3S2 — CID 162035637

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]-N-cyclopropyl-1-methylpyrazole-3-sulfonamide
SMILESCc1cnc(C(=O)[C@]23Cc4cnn(-c5ccc(F)nc5)c4C=C2CC[C@H](N(C2CC2)S(=O)(=O)c2ccn(C)n2)C3)s1
InChIInChI=1S/C28H28FN7O3S2/c1-17-14-31-27(40-17)26(37)28-12-18-15-32-35(22-7-8-24(29)30-16-22)23(18)11-19(28)3-4-21(13-28)36(20-5-6-20)41(38,39)25-9-10-34(2)33-25/h7-11,14-16,20-21H,3-6,12-13H2,1-2H3/t21-,28-/m0/s1
InChIKeyYWPKQRJBCVLVGP-KMRXNPHXSA-N
MW593.71 g/mol
LogP4.12
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]-N-cyclopropyl-1-methylpyrazole-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]-N-cyclopropyl-1-methylpyrazole-3-sulfonamide (PubChem CID 162035637) has the molecular formula C28H28FN7O3S2 and a molecular weight of 593.71 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]-N-cyclopropyl-1-methylpyrazole-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]-N-cyclopropyl-1-methylpyrazole-3-sulfonamide
PubChem CID162035637
Molecular FormulaC28H28FN7O3S2
Molecular Weight593.71 g/mol
Exact Mass593.17
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]-N-cyclopropyl-1-methylpyrazole-3-sulfonamide
SMILESCc1cnc(C(=O)[C@]23Cc4cnn(-c5ccc(F)nc5)c4C=C2CC[C@H](N(C2CC2)S(=O)(=O)c2ccn(C)n2)C3)s1
InChIInChI=1S/C28H28FN7O3S2/c1-17-14-31-27(40-17)26(37)28-12-18-15-32-35(22-7-8-24(29)30-16-22)23(18)11-19(28)3-4-21(13-28)36(20-5-6-20)41(38,39)25-9-10-34(2)33-25/h7-11,14-16,20-21H,3-6,12-13H2,1-2H3/t21-,28-/m0/s1
InChIKeyYWPKQRJBCVLVGP-KMRXNPHXSA-N
XLogP4.12
TPSA115.87 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.71
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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]-N-cyclopropyl-1-methylpyrazole-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]-N-cyclopropyl-1-methylpyrazole-3-sulfonamide (CID 162035637) 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]-N-cyclopropyl-1-methylpyrazole-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]-N-cyclopropyl-1-methylpyrazole-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]-N-cyclopropyl-1-methylpyrazole-3-sulfonamide is Cc1cnc(C(=O)[C@]23Cc4cnn(-c5ccc(F)nc5)c4C=C2CC[C@H](N(C2CC2)S(=O)(=O)c2ccn(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]-N-cyclopropyl-1-methylpyrazole-3-sulfonamide?
The InChIKey is YWPKQRJBCVLVGP-KMRXNPHXSA-N. The full InChI is InChI=1S/C28H28FN7O3S2/c1-17-14-31-27(40-17)26(37)28-12-18-15-32-35(22-7-8-24(29)30-16-22)23(18)11-19(28)3-4-21(13-28)36(20-5-6-20)41(38,39)25-9-10-34(2)33-25/h7-11,14-16,20-21H,3-6,12-13H2,1-2H3/t21-,28-/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]-N-cyclopropyl-1-methylpyrazole-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]-N-cyclopropyl-1-methylpyrazole-3-sulfonamide has a molecular weight of 593.71 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 10 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]-N-cyclopropyl-1-methylpyrazole-3-sulfonamide is sourced from PubChem (CID 162035637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).