N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-2-amino-N-(2-methoxyethyl)-5-(trifluoromethyl)-2H-pyrrole-4-sulfonamide

C26H29F4N5O3S — CID 58242933

IUPACN-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-2-amino-N-(2-methoxyethyl)-5-(trifluoromethyl)-2H-pyrrole-4-sulfonamide
SMILESCOCCN(C[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C)S(=O)(=O)C1=CC(N)N=C1C(F)(F)F
InChIInChI=1S/C26H29F4N5O3S/c1-25-13-16-14-32-35(20-7-5-19(27)6-8-20)21(16)11-17(25)3-4-18(25)15-34(9-10-38-2)39(36,37)22-12-23(31)33-24(22)26(28,29)30/h5-8,11-12,14,18,23H,3-4,9-10,13,15,31H2,1-2H3/t18-,23?,25+/m1/s1
InChIKeyVCSNXBDIGNTGKD-IJMIUMFMSA-N
MW567.61 g/mol
LogP3.83
Rot. Bonds8

About N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-2-amino-N-(2-methoxyethyl)-5-(trifluoromethyl)-2H-pyrrole-4-sulfonamide

N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-2-amino-N-(2-methoxyethyl)-5-(trifluoromethyl)-2H-pyrrole-4-sulfonamide (PubChem CID 58242933) has the molecular formula C26H29F4N5O3S and a molecular weight of 567.61 g/mol. Its IUPAC name is N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-2-amino-N-(2-methoxyethyl)-5-(trifluoromethyl)-2H-pyrrole-4-sulfonamide.

Molecular Properties

Compound NameN-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-2-amino-N-(2-methoxyethyl)-5-(trifluoromethyl)-2H-pyrrole-4-sulfonamide
PubChem CID58242933
Molecular FormulaC26H29F4N5O3S
Molecular Weight567.61 g/mol
Exact Mass567.19
IUPAC NameN-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-2-amino-N-(2-methoxyethyl)-5-(trifluoromethyl)-2H-pyrrole-4-sulfonamide
SMILESCOCCN(C[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C)S(=O)(=O)C1=CC(N)N=C1C(F)(F)F
InChIInChI=1S/C26H29F4N5O3S/c1-25-13-16-14-32-35(20-7-5-19(27)6-8-20)21(16)11-17(25)3-4-18(25)15-34(9-10-38-2)39(36,37)22-12-23(31)33-24(22)26(28,29)30/h5-8,11-12,14,18,23H,3-4,9-10,13,15,31H2,1-2H3/t18-,23?,25+/m1/s1
InChIKeyVCSNXBDIGNTGKD-IJMIUMFMSA-N
XLogP3.83
TPSA102.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.61
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-2-amino-N-(2-methoxyethyl)-5-(trifluoromethyl)-2H-pyrrole-4-sulfonamide?
The IUPAC name of N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-2-amino-N-(2-methoxyethyl)-5-(trifluoromethyl)-2H-pyrrole-4-sulfonamide (CID 58242933) is N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-2-amino-N-(2-methoxyethyl)-5-(trifluoromethyl)-2H-pyrrole-4-sulfonamide.
What is the SMILES notation for N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-2-amino-N-(2-methoxyethyl)-5-(trifluoromethyl)-2H-pyrrole-4-sulfonamide?
The canonical SMILES for N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-2-amino-N-(2-methoxyethyl)-5-(trifluoromethyl)-2H-pyrrole-4-sulfonamide is COCCN(C[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C)S(=O)(=O)C1=CC(N)N=C1C(F)(F)F.
What is the InChIKey of N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-2-amino-N-(2-methoxyethyl)-5-(trifluoromethyl)-2H-pyrrole-4-sulfonamide?
The InChIKey is VCSNXBDIGNTGKD-IJMIUMFMSA-N. The full InChI is InChI=1S/C26H29F4N5O3S/c1-25-13-16-14-32-35(20-7-5-19(27)6-8-20)21(16)11-17(25)3-4-18(25)15-34(9-10-38-2)39(36,37)22-12-23(31)33-24(22)26(28,29)30/h5-8,11-12,14,18,23H,3-4,9-10,13,15,31H2,1-2H3/t18-,23?,25+/m1/s1.
What are the key properties of N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-2-amino-N-(2-methoxyethyl)-5-(trifluoromethyl)-2H-pyrrole-4-sulfonamide?
N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-2-amino-N-(2-methoxyethyl)-5-(trifluoromethyl)-2H-pyrrole-4-sulfonamide has a molecular weight of 567.61 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-2-amino-N-(2-methoxyethyl)-5-(trifluoromethyl)-2H-pyrrole-4-sulfonamide is sourced from PubChem (CID 58242933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).