N-[1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]ethyl]-1-pyridin-3-yl-N-(2-pyridin-2-ylethyl)methanesulfonamide

C32H34FN5O2S — CID 58242850

IUPACN-[1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]ethyl]-1-pyridin-3-yl-N-(2-pyridin-2-ylethyl)methanesulfonamide
SMILESCC([C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C)N(CCc1ccccn1)S(=O)(=O)Cc1cccnc1
InChIInChI=1S/C32H34FN5O2S/c1-23(37(17-14-28-7-3-4-16-35-28)41(39,40)22-24-6-5-15-34-20-24)30-13-8-26-18-31-25(19-32(26,30)2)21-36-38(31)29-11-9-27(33)10-12-29/h3-7,9-12,15-16,18,20-21,23,30H,8,13-14,17,19,22H2,1-2H3/t23?,30-,32+/m1/s1
InChIKeyRIWHDBWFVILDEH-AWUDQKARSA-N
MW571.72 g/mol
LogP5.62
Rot. Bonds9

About N-[1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]ethyl]-1-pyridin-3-yl-N-(2-pyridin-2-ylethyl)methanesulfonamide

N-[1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]ethyl]-1-pyridin-3-yl-N-(2-pyridin-2-ylethyl)methanesulfonamide (PubChem CID 58242850) has the molecular formula C32H34FN5O2S and a molecular weight of 571.72 g/mol. Its IUPAC name is N-[1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]ethyl]-1-pyridin-3-yl-N-(2-pyridin-2-ylethyl)methanesulfonamide.

Molecular Properties

Compound NameN-[1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]ethyl]-1-pyridin-3-yl-N-(2-pyridin-2-ylethyl)methanesulfonamide
PubChem CID58242850
Molecular FormulaC32H34FN5O2S
Molecular Weight571.72 g/mol
Exact Mass571.24
IUPAC NameN-[1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]ethyl]-1-pyridin-3-yl-N-(2-pyridin-2-ylethyl)methanesulfonamide
SMILESCC([C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C)N(CCc1ccccn1)S(=O)(=O)Cc1cccnc1
InChIInChI=1S/C32H34FN5O2S/c1-23(37(17-14-28-7-3-4-16-35-28)41(39,40)22-24-6-5-15-34-20-24)30-13-8-26-18-31-25(19-32(26,30)2)21-36-38(31)29-11-9-27(33)10-12-29/h3-7,9-12,15-16,18,20-21,23,30H,8,13-14,17,19,22H2,1-2H3/t23?,30-,32+/m1/s1
InChIKeyRIWHDBWFVILDEH-AWUDQKARSA-N
XLogP5.62
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.72
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-[1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]ethyl]-1-pyridin-3-yl-N-(2-pyridin-2-ylethyl)methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]ethyl]-1-pyridin-3-yl-N-(2-pyridin-2-ylethyl)methanesulfonamide?
The IUPAC name of N-[1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]ethyl]-1-pyridin-3-yl-N-(2-pyridin-2-ylethyl)methanesulfonamide (CID 58242850) is N-[1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]ethyl]-1-pyridin-3-yl-N-(2-pyridin-2-ylethyl)methanesulfonamide.
What is the SMILES notation for N-[1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]ethyl]-1-pyridin-3-yl-N-(2-pyridin-2-ylethyl)methanesulfonamide?
The canonical SMILES for N-[1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]ethyl]-1-pyridin-3-yl-N-(2-pyridin-2-ylethyl)methanesulfonamide is CC([C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C)N(CCc1ccccn1)S(=O)(=O)Cc1cccnc1.
What is the InChIKey of N-[1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]ethyl]-1-pyridin-3-yl-N-(2-pyridin-2-ylethyl)methanesulfonamide?
The InChIKey is RIWHDBWFVILDEH-AWUDQKARSA-N. The full InChI is InChI=1S/C32H34FN5O2S/c1-23(37(17-14-28-7-3-4-16-35-28)41(39,40)22-24-6-5-15-34-20-24)30-13-8-26-18-31-25(19-32(26,30)2)21-36-38(31)29-11-9-27(33)10-12-29/h3-7,9-12,15-16,18,20-21,23,30H,8,13-14,17,19,22H2,1-2H3/t23?,30-,32+/m1/s1.
What are the key properties of N-[1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]ethyl]-1-pyridin-3-yl-N-(2-pyridin-2-ylethyl)methanesulfonamide?
N-[1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]ethyl]-1-pyridin-3-yl-N-(2-pyridin-2-ylethyl)methanesulfonamide has a molecular weight of 571.72 g/mol, XLogP of 5.62, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]ethyl]-1-pyridin-3-yl-N-(2-pyridin-2-ylethyl)methanesulfonamide is sourced from PubChem (CID 58242850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).