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

C31H26ClF2N5O3S — CID 142455404

IUPACN-[(4aS,6S)-1-(4-fluorophenyl)-4a-(4-fluoropyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-6-chloro-N-cyclopropylpyridine-3-sulfonamide
SMILESO=C(c1cc(F)ccn1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@H](N(C1CC1)S(=O)(=O)c1ccc(Cl)nc1)C2
InChIInChI=1S/C31H26ClF2N5O3S/c32-29-10-9-26(18-36-29)43(41,42)39(24-7-8-24)25-4-1-20-13-28-19(17-37-38(28)23-5-2-21(33)3-6-23)15-31(20,16-25)30(40)27-14-22(34)11-12-35-27/h2-3,5-6,9-14,17-18,24-25H,1,4,7-8,15-16H2/t25-,31-/m0/s1
InChIKeyXKFVJHZARYAGKC-FKAPRUDGSA-N
MW622.10 g/mol
LogP5.81
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]-6-chloro-N-cyclopropylpyridine-3-sulfonamide

N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(4-fluoropyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-6-chloro-N-cyclopropylpyridine-3-sulfonamide (PubChem CID 142455404) has the molecular formula C31H26ClF2N5O3S and a molecular weight of 622.10 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]-6-chloro-N-cyclopropylpyridine-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]-6-chloro-N-cyclopropylpyridine-3-sulfonamide
PubChem CID142455404
Molecular FormulaC31H26ClF2N5O3S
Molecular Weight622.10 g/mol
Exact Mass621.14
IUPAC NameN-[(4aS,6S)-1-(4-fluorophenyl)-4a-(4-fluoropyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-6-chloro-N-cyclopropylpyridine-3-sulfonamide
SMILESO=C(c1cc(F)ccn1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@H](N(C1CC1)S(=O)(=O)c1ccc(Cl)nc1)C2
InChIInChI=1S/C31H26ClF2N5O3S/c32-29-10-9-26(18-36-29)43(41,42)39(24-7-8-24)25-4-1-20-13-28-19(17-37-38(28)23-5-2-21(33)3-6-23)15-31(20,16-25)30(40)27-14-22(34)11-12-35-27/h2-3,5-6,9-14,17-18,24-25H,1,4,7-8,15-16H2/t25-,31-/m0/s1
InChIKeyXKFVJHZARYAGKC-FKAPRUDGSA-N
XLogP5.81
TPSA98.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.10
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(4-fluorophenyl)-4a-(4-fluoropyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-6-chloro-N-cyclopropylpyridine-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]-6-chloro-N-cyclopropylpyridine-3-sulfonamide (CID 142455404) is N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(4-fluoropyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-6-chloro-N-cyclopropylpyridine-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]-6-chloro-N-cyclopropylpyridine-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]-6-chloro-N-cyclopropylpyridine-3-sulfonamide is O=C(c1cc(F)ccn1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@H](N(C1CC1)S(=O)(=O)c1ccc(Cl)nc1)C2.
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]-6-chloro-N-cyclopropylpyridine-3-sulfonamide?
The InChIKey is XKFVJHZARYAGKC-FKAPRUDGSA-N. The full InChI is InChI=1S/C31H26ClF2N5O3S/c32-29-10-9-26(18-36-29)43(41,42)39(24-7-8-24)25-4-1-20-13-28-19(17-37-38(28)23-5-2-21(33)3-6-23)15-31(20,16-25)30(40)27-14-22(34)11-12-35-27/h2-3,5-6,9-14,17-18,24-25H,1,4,7-8,15-16H2/t25-,31-/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]-6-chloro-N-cyclopropylpyridine-3-sulfonamide?
N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(4-fluoropyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-6-chloro-N-cyclopropylpyridine-3-sulfonamide has a molecular weight of 622.10 g/mol, XLogP of 5.81, 7 rotatable bonds, 0 hydrogen bond donors, and 7 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]-6-chloro-N-cyclopropylpyridine-3-sulfonamide is sourced from PubChem (CID 142455404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).