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

C31H29ClFN5O3S — CID 163537500

IUPACN-[(4aS,6S)-4a-(4-chloropyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-1-methylpyrrole-3-sulfonamide
SMILESCn1ccc(S(=O)(=O)N(C2CC2)[C@H]2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3cc(Cl)ccn3)C2)c1
InChIInChI=1S/C31H29ClFN5O3S/c1-36-13-11-27(19-36)42(40,41)38(25-8-9-25)26-5-2-21-14-29-20(18-35-37(29)24-6-3-23(33)4-7-24)16-31(21,17-26)30(39)28-15-22(32)10-12-34-28/h3-4,6-7,10-15,18-19,25-26H,2,5,8-9,16-17H2,1H3/t26-,31-/m0/s1
InChIKeyDYGGHPMAOIILST-HVNZXBJASA-N
MW606.12 g/mol
LogP5.61
Rot. Bonds7

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

N-[(4aS,6S)-4a-(4-chloropyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-1-methylpyrrole-3-sulfonamide (PubChem CID 163537500) has the molecular formula C31H29ClFN5O3S and a molecular weight of 606.12 g/mol. Its IUPAC name is N-[(4aS,6S)-4a-(4-chloropyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-1-methylpyrrole-3-sulfonamide.

Molecular Properties

Compound NameN-[(4aS,6S)-4a-(4-chloropyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-1-methylpyrrole-3-sulfonamide
PubChem CID163537500
Molecular FormulaC31H29ClFN5O3S
Molecular Weight606.12 g/mol
Exact Mass605.17
IUPAC NameN-[(4aS,6S)-4a-(4-chloropyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-1-methylpyrrole-3-sulfonamide
SMILESCn1ccc(S(=O)(=O)N(C2CC2)[C@H]2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3cc(Cl)ccn3)C2)c1
InChIInChI=1S/C31H29ClFN5O3S/c1-36-13-11-27(19-36)42(40,41)38(25-8-9-25)26-5-2-21-14-29-20(18-35-37(29)24-6-3-23(33)4-7-24)16-31(21,17-26)30(39)28-15-22(32)10-12-34-28/h3-4,6-7,10-15,18-19,25-26H,2,5,8-9,16-17H2,1H3/t26-,31-/m0/s1
InChIKeyDYGGHPMAOIILST-HVNZXBJASA-N
XLogP5.61
TPSA90.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.12
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(4aS,6S)-4a-(4-chloropyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-1-methylpyrrole-3-sulfonamide?
The IUPAC name of N-[(4aS,6S)-4a-(4-chloropyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-1-methylpyrrole-3-sulfonamide (CID 163537500) is N-[(4aS,6S)-4a-(4-chloropyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-1-methylpyrrole-3-sulfonamide.
What is the SMILES notation for N-[(4aS,6S)-4a-(4-chloropyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-1-methylpyrrole-3-sulfonamide?
The canonical SMILES for N-[(4aS,6S)-4a-(4-chloropyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-1-methylpyrrole-3-sulfonamide is Cn1ccc(S(=O)(=O)N(C2CC2)[C@H]2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3cc(Cl)ccn3)C2)c1.
What is the InChIKey of N-[(4aS,6S)-4a-(4-chloropyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-1-methylpyrrole-3-sulfonamide?
The InChIKey is DYGGHPMAOIILST-HVNZXBJASA-N. The full InChI is InChI=1S/C31H29ClFN5O3S/c1-36-13-11-27(19-36)42(40,41)38(25-8-9-25)26-5-2-21-14-29-20(18-35-37(29)24-6-3-23(33)4-7-24)16-31(21,17-26)30(39)28-15-22(32)10-12-34-28/h3-4,6-7,10-15,18-19,25-26H,2,5,8-9,16-17H2,1H3/t26-,31-/m0/s1.
What are the key properties of N-[(4aS,6S)-4a-(4-chloropyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-1-methylpyrrole-3-sulfonamide?
N-[(4aS,6S)-4a-(4-chloropyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-1-methylpyrrole-3-sulfonamide has a molecular weight of 606.12 g/mol, XLogP of 5.61, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aS,6S)-4a-(4-chloropyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-1-methylpyrrole-3-sulfonamide is sourced from PubChem (CID 163537500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).