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

C29H29ClFN7O3S — CID 142456304

IUPACN-[(4aS,6S)-4a-(4-chloropyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-2-methyl-N-propan-2-yltriazole-4-sulfonamide
SMILESCC(C)N([C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(Cl)ccn2)C1)S(=O)(=O)c1cnn(C)n1
InChIInChI=1S/C29H29ClFN7O3S/c1-18(2)38(42(40,41)27-17-33-36(3)35-27)24-7-4-20-12-26-19(16-34-37(26)23-8-5-22(31)6-9-23)14-29(20,15-24)28(39)25-13-21(30)10-11-32-25/h5-6,8-13,16-18,24H,4,7,14-15H2,1-3H3/t24-,29-/m0/s1
InChIKeyBFTGVYISUDDYAW-OUTSHDOLSA-N
MW610.12 g/mol
LogP4.65
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]-2-methyl-N-propan-2-yltriazole-4-sulfonamide

N-[(4aS,6S)-4a-(4-chloropyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-2-methyl-N-propan-2-yltriazole-4-sulfonamide (PubChem CID 142456304) has the molecular formula C29H29ClFN7O3S and a molecular weight of 610.12 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]-2-methyl-N-propan-2-yltriazole-4-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]-2-methyl-N-propan-2-yltriazole-4-sulfonamide
PubChem CID142456304
Molecular FormulaC29H29ClFN7O3S
Molecular Weight610.12 g/mol
Exact Mass609.17
IUPAC NameN-[(4aS,6S)-4a-(4-chloropyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-2-methyl-N-propan-2-yltriazole-4-sulfonamide
SMILESCC(C)N([C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(Cl)ccn2)C1)S(=O)(=O)c1cnn(C)n1
InChIInChI=1S/C29H29ClFN7O3S/c1-18(2)38(42(40,41)27-17-33-36(3)35-27)24-7-4-20-12-26-19(16-34-37(26)23-8-5-22(31)6-9-23)14-29(20,15-24)28(39)25-13-21(30)10-11-32-25/h5-6,8-13,16-18,24H,4,7,14-15H2,1-3H3/t24-,29-/m0/s1
InChIKeyBFTGVYISUDDYAW-OUTSHDOLSA-N
XLogP4.65
TPSA115.87 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.12
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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]-2-methyl-N-propan-2-yltriazole-4-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]-2-methyl-N-propan-2-yltriazole-4-sulfonamide (CID 142456304) is N-[(4aS,6S)-4a-(4-chloropyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-2-methyl-N-propan-2-yltriazole-4-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]-2-methyl-N-propan-2-yltriazole-4-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]-2-methyl-N-propan-2-yltriazole-4-sulfonamide is CC(C)N([C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(Cl)ccn2)C1)S(=O)(=O)c1cnn(C)n1.
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]-2-methyl-N-propan-2-yltriazole-4-sulfonamide?
The InChIKey is BFTGVYISUDDYAW-OUTSHDOLSA-N. The full InChI is InChI=1S/C29H29ClFN7O3S/c1-18(2)38(42(40,41)27-17-33-36(3)35-27)24-7-4-20-12-26-19(16-34-37(26)23-8-5-22(31)6-9-23)14-29(20,15-24)28(39)25-13-21(30)10-11-32-25/h5-6,8-13,16-18,24H,4,7,14-15H2,1-3H3/t24-,29-/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]-2-methyl-N-propan-2-yltriazole-4-sulfonamide?
N-[(4aS,6S)-4a-(4-chloropyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-2-methyl-N-propan-2-yltriazole-4-sulfonamide has a molecular weight of 610.12 g/mol, XLogP of 4.65, 7 rotatable bonds, 0 hydrogen bond donors, and 9 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]-2-methyl-N-propan-2-yltriazole-4-sulfonamide is sourced from PubChem (CID 142456304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).