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

C29H27ClFN7O3S — CID 142455421

IUPACN-[(4aS,6S)-4a-(5-chloropyrimidine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-1-methylpyrazole-3-sulfonamide
SMILESCn1ccc(S(=O)(=O)N(C2CC2)[C@H]2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3ncc(Cl)cn3)C2)n1
InChIInChI=1S/C29H27ClFN7O3S/c1-36-11-10-26(35-36)42(40,41)38(23-8-9-23)24-5-2-19-12-25-18(15-34-37(25)22-6-3-21(31)4-7-22)13-29(19,14-24)27(39)28-32-16-20(30)17-33-28/h3-4,6-7,10-12,15-17,23-24H,2,5,8-9,13-14H2,1H3/t24-,29-/m0/s1
InChIKeyBOTYJBSZPQIBAF-OUTSHDOLSA-N
MW608.10 g/mol
LogP4.40
Rot. Bonds7

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

N-[(4aS,6S)-4a-(5-chloropyrimidine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-1-methylpyrazole-3-sulfonamide (PubChem CID 142455421) has the molecular formula C29H27ClFN7O3S and a molecular weight of 608.10 g/mol. Its IUPAC name is N-[(4aS,6S)-4a-(5-chloropyrimidine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-1-methylpyrazole-3-sulfonamide.

Molecular Properties

Compound NameN-[(4aS,6S)-4a-(5-chloropyrimidine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-1-methylpyrazole-3-sulfonamide
PubChem CID142455421
Molecular FormulaC29H27ClFN7O3S
Molecular Weight608.10 g/mol
Exact Mass607.16
IUPAC NameN-[(4aS,6S)-4a-(5-chloropyrimidine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-1-methylpyrazole-3-sulfonamide
SMILESCn1ccc(S(=O)(=O)N(C2CC2)[C@H]2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3ncc(Cl)cn3)C2)n1
InChIInChI=1S/C29H27ClFN7O3S/c1-36-11-10-26(35-36)42(40,41)38(23-8-9-23)24-5-2-19-12-25-18(15-34-37(25)22-6-3-21(31)4-7-22)13-29(19,14-24)27(39)28-32-16-20(30)17-33-28/h3-4,6-7,10-12,15-17,23-24H,2,5,8-9,13-14H2,1H3/t24-,29-/m0/s1
InChIKeyBOTYJBSZPQIBAF-OUTSHDOLSA-N
XLogP4.40
TPSA115.87 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.10
LogP ≤ 54.40
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-(5-chloropyrimidine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-1-methylpyrazole-3-sulfonamide?
The IUPAC name of N-[(4aS,6S)-4a-(5-chloropyrimidine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-1-methylpyrazole-3-sulfonamide (CID 142455421) is N-[(4aS,6S)-4a-(5-chloropyrimidine-2-carbonyl)-1-(4-fluorophenyl)-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)-4a-(5-chloropyrimidine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-1-methylpyrazole-3-sulfonamide?
The canonical SMILES for N-[(4aS,6S)-4a-(5-chloropyrimidine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-1-methylpyrazole-3-sulfonamide is Cn1ccc(S(=O)(=O)N(C2CC2)[C@H]2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3ncc(Cl)cn3)C2)n1.
What is the InChIKey of N-[(4aS,6S)-4a-(5-chloropyrimidine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-1-methylpyrazole-3-sulfonamide?
The InChIKey is BOTYJBSZPQIBAF-OUTSHDOLSA-N. The full InChI is InChI=1S/C29H27ClFN7O3S/c1-36-11-10-26(35-36)42(40,41)38(23-8-9-23)24-5-2-19-12-25-18(15-34-37(25)22-6-3-21(31)4-7-22)13-29(19,14-24)27(39)28-32-16-20(30)17-33-28/h3-4,6-7,10-12,15-17,23-24H,2,5,8-9,13-14H2,1H3/t24-,29-/m0/s1.
What are the key properties of N-[(4aS,6S)-4a-(5-chloropyrimidine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-1-methylpyrazole-3-sulfonamide?
N-[(4aS,6S)-4a-(5-chloropyrimidine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-1-methylpyrazole-3-sulfonamide has a molecular weight of 608.10 g/mol, XLogP of 4.40, 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-(5-chloropyrimidine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-1-methylpyrazole-3-sulfonamide is sourced from PubChem (CID 142455421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).