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

C30H30F2N6O3S — CID 142455522

IUPACN-[(4aS,6S)-1-(4-fluorophenyl)-4a-(4-fluoropyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methyl-N-propan-2-ylpyrazole-3-sulfonamide
SMILESCC(C)N([C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(F)ccn2)C1)S(=O)(=O)c1ccn(C)n1
InChIInChI=1S/C30H30F2N6O3S/c1-19(2)38(42(40,41)28-11-13-36(3)35-28)25-7-4-21-14-27-20(18-34-37(27)24-8-5-22(31)6-9-24)16-30(21,17-25)29(39)26-15-23(32)10-12-33-26/h5-6,8-15,18-19,25H,4,7,16-17H2,1-3H3/t25-,30-/m0/s1
InChIKeyRVTWTTIIVHPSKP-QCDSWUKFSA-N
MW592.67 g/mol
LogP4.74
Rot. Bonds7

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

N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(4-fluoropyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methyl-N-propan-2-ylpyrazole-3-sulfonamide (PubChem CID 142455522) has the molecular formula C30H30F2N6O3S and a molecular weight of 592.67 g/mol. Its IUPAC name is N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(4-fluoropyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methyl-N-propan-2-ylpyrazole-3-sulfonamide.

Molecular Properties

Compound NameN-[(4aS,6S)-1-(4-fluorophenyl)-4a-(4-fluoropyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methyl-N-propan-2-ylpyrazole-3-sulfonamide
PubChem CID142455522
Molecular FormulaC30H30F2N6O3S
Molecular Weight592.67 g/mol
Exact Mass592.21
IUPAC NameN-[(4aS,6S)-1-(4-fluorophenyl)-4a-(4-fluoropyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methyl-N-propan-2-ylpyrazole-3-sulfonamide
SMILESCC(C)N([C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(F)ccn2)C1)S(=O)(=O)c1ccn(C)n1
InChIInChI=1S/C30H30F2N6O3S/c1-19(2)38(42(40,41)28-11-13-36(3)35-28)25-7-4-21-14-27-20(18-34-37(27)24-8-5-22(31)6-9-24)16-30(21,17-25)29(39)26-15-23(32)10-12-33-26/h5-6,8-15,18-19,25H,4,7,16-17H2,1-3H3/t25-,30-/m0/s1
InChIKeyRVTWTTIIVHPSKP-QCDSWUKFSA-N
XLogP4.74
TPSA102.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.67
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(4-fluoropyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methyl-N-propan-2-ylpyrazole-3-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(4-fluoropyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methyl-N-propan-2-ylpyrazole-3-sulfonamide?
The IUPAC name of N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(4-fluoropyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methyl-N-propan-2-ylpyrazole-3-sulfonamide (CID 142455522) is N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(4-fluoropyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methyl-N-propan-2-ylpyrazole-3-sulfonamide.
What is the SMILES notation for N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(4-fluoropyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methyl-N-propan-2-ylpyrazole-3-sulfonamide?
The canonical SMILES for N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(4-fluoropyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methyl-N-propan-2-ylpyrazole-3-sulfonamide is CC(C)N([C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(F)ccn2)C1)S(=O)(=O)c1ccn(C)n1.
What is the InChIKey of N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(4-fluoropyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methyl-N-propan-2-ylpyrazole-3-sulfonamide?
The InChIKey is RVTWTTIIVHPSKP-QCDSWUKFSA-N. The full InChI is InChI=1S/C30H30F2N6O3S/c1-19(2)38(42(40,41)28-11-13-36(3)35-28)25-7-4-21-14-27-20(18-34-37(27)24-8-5-22(31)6-9-24)16-30(21,17-25)29(39)26-15-23(32)10-12-33-26/h5-6,8-15,18-19,25H,4,7,16-17H2,1-3H3/t25-,30-/m0/s1.
What are the key properties of N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(4-fluoropyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methyl-N-propan-2-ylpyrazole-3-sulfonamide?
N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(4-fluoropyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methyl-N-propan-2-ylpyrazole-3-sulfonamide has a molecular weight of 592.67 g/mol, XLogP of 4.74, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(4-fluoropyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methyl-N-propan-2-ylpyrazole-3-sulfonamide is sourced from PubChem (CID 142455522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).