5-chloro-N-(cyclopropylmethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-1,3-dimethylpyrazole-4-sulfonamide

C27H31ClFN5O2S — CID 67199004

IUPAC5-chloro-N-(cyclopropylmethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-1,3-dimethylpyrazole-4-sulfonamide
SMILESCc1nn(C)c(Cl)c1S(=O)(=O)N(CC1CC1)C[C@H]1CCC2=C1[C@@H](C)c1cnn(-c3ccc(F)cc3)c1C2
InChIInChI=1S/C27H31ClFN5O2S/c1-16-23-13-30-34(22-10-8-21(29)9-11-22)24(23)12-19-6-7-20(25(16)19)15-33(14-18-4-5-18)37(35,36)26-17(2)31-32(3)27(26)28/h8-11,13,16,18,20H,4-7,12,14-15H2,1-3H3/t16-,20+/m0/s1
InChIKeyBMXSCVFWTYFNCP-OXJNMPFZSA-N
MW544.10 g/mol
LogP5.17
Rot. Bonds7

About 5-chloro-N-(cyclopropylmethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-1,3-dimethylpyrazole-4-sulfonamide

5-chloro-N-(cyclopropylmethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-1,3-dimethylpyrazole-4-sulfonamide (PubChem CID 67199004) has the molecular formula C27H31ClFN5O2S and a molecular weight of 544.10 g/mol. Its IUPAC name is 5-chloro-N-(cyclopropylmethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-1,3-dimethylpyrazole-4-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-(cyclopropylmethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-1,3-dimethylpyrazole-4-sulfonamide
PubChem CID67199004
Molecular FormulaC27H31ClFN5O2S
Molecular Weight544.10 g/mol
Exact Mass543.19
IUPAC Name5-chloro-N-(cyclopropylmethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-1,3-dimethylpyrazole-4-sulfonamide
SMILESCc1nn(C)c(Cl)c1S(=O)(=O)N(CC1CC1)C[C@H]1CCC2=C1[C@@H](C)c1cnn(-c3ccc(F)cc3)c1C2
InChIInChI=1S/C27H31ClFN5O2S/c1-16-23-13-30-34(22-10-8-21(29)9-11-22)24(23)12-19-6-7-20(25(16)19)15-33(14-18-4-5-18)37(35,36)26-17(2)31-32(3)27(26)28/h8-11,13,16,18,20H,4-7,12,14-15H2,1-3H3/t16-,20+/m0/s1
InChIKeyBMXSCVFWTYFNCP-OXJNMPFZSA-N
XLogP5.17
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.10
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(cyclopropylmethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-1,3-dimethylpyrazole-4-sulfonamide?
The IUPAC name of 5-chloro-N-(cyclopropylmethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-1,3-dimethylpyrazole-4-sulfonamide (CID 67199004) is 5-chloro-N-(cyclopropylmethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-1,3-dimethylpyrazole-4-sulfonamide.
What is the SMILES notation for 5-chloro-N-(cyclopropylmethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-1,3-dimethylpyrazole-4-sulfonamide?
The canonical SMILES for 5-chloro-N-(cyclopropylmethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-1,3-dimethylpyrazole-4-sulfonamide is Cc1nn(C)c(Cl)c1S(=O)(=O)N(CC1CC1)C[C@H]1CCC2=C1[C@@H](C)c1cnn(-c3ccc(F)cc3)c1C2.
What is the InChIKey of 5-chloro-N-(cyclopropylmethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-1,3-dimethylpyrazole-4-sulfonamide?
The InChIKey is BMXSCVFWTYFNCP-OXJNMPFZSA-N. The full InChI is InChI=1S/C27H31ClFN5O2S/c1-16-23-13-30-34(22-10-8-21(29)9-11-22)24(23)12-19-6-7-20(25(16)19)15-33(14-18-4-5-18)37(35,36)26-17(2)31-32(3)27(26)28/h8-11,13,16,18,20H,4-7,12,14-15H2,1-3H3/t16-,20+/m0/s1.
What are the key properties of 5-chloro-N-(cyclopropylmethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-1,3-dimethylpyrazole-4-sulfonamide?
5-chloro-N-(cyclopropylmethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-1,3-dimethylpyrazole-4-sulfonamide has a molecular weight of 544.10 g/mol, XLogP of 5.17, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(cyclopropylmethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-1,3-dimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 67199004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).