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

C31H32FN5O2S — CID 58242831

IUPACN-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-1-pyridin-2-yl-N-(2-pyridin-2-ylethyl)methanesulfonamide
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]2CN(CCc1ccccn1)S(=O)(=O)Cc1ccccn1
InChIInChI=1S/C31H32FN5O2S/c1-31-19-23-20-35-37(29-12-10-26(32)11-13-29)30(23)18-24(31)8-9-25(31)21-36(17-14-27-6-2-4-15-33-27)40(38,39)22-28-7-3-5-16-34-28/h2-7,10-13,15-16,18,20,25H,8-9,14,17,19,21-22H2,1H3/t25-,31+/m1/s1
InChIKeyPNRXEVUXHIEHJT-NJHZRGNWSA-N
MW557.70 g/mol
LogP5.23
Rot. Bonds9

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

N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-1-pyridin-2-yl-N-(2-pyridin-2-ylethyl)methanesulfonamide (PubChem CID 58242831) has the molecular formula C31H32FN5O2S and a molecular weight of 557.70 g/mol. Its IUPAC name is N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-1-pyridin-2-yl-N-(2-pyridin-2-ylethyl)methanesulfonamide.

Molecular Properties

Compound NameN-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-1-pyridin-2-yl-N-(2-pyridin-2-ylethyl)methanesulfonamide
PubChem CID58242831
Molecular FormulaC31H32FN5O2S
Molecular Weight557.70 g/mol
Exact Mass557.23
IUPAC NameN-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-1-pyridin-2-yl-N-(2-pyridin-2-ylethyl)methanesulfonamide
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]2CN(CCc1ccccn1)S(=O)(=O)Cc1ccccn1
InChIInChI=1S/C31H32FN5O2S/c1-31-19-23-20-35-37(29-12-10-26(32)11-13-29)30(23)18-24(31)8-9-25(31)21-36(17-14-27-6-2-4-15-33-27)40(38,39)22-28-7-3-5-16-34-28/h2-7,10-13,15-16,18,20,25H,8-9,14,17,19,21-22H2,1H3/t25-,31+/m1/s1
InChIKeyPNRXEVUXHIEHJT-NJHZRGNWSA-N
XLogP5.23
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.70
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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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]-1-pyridin-2-yl-N-(2-pyridin-2-ylethyl)methanesulfonamide?
The IUPAC name of N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-1-pyridin-2-yl-N-(2-pyridin-2-ylethyl)methanesulfonamide (CID 58242831) is N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-1-pyridin-2-yl-N-(2-pyridin-2-ylethyl)methanesulfonamide.
What is the SMILES notation for N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-1-pyridin-2-yl-N-(2-pyridin-2-ylethyl)methanesulfonamide?
The canonical SMILES for N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-1-pyridin-2-yl-N-(2-pyridin-2-ylethyl)methanesulfonamide is C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]2CN(CCc1ccccn1)S(=O)(=O)Cc1ccccn1.
What is the InChIKey of N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-1-pyridin-2-yl-N-(2-pyridin-2-ylethyl)methanesulfonamide?
The InChIKey is PNRXEVUXHIEHJT-NJHZRGNWSA-N. The full InChI is InChI=1S/C31H32FN5O2S/c1-31-19-23-20-35-37(29-12-10-26(32)11-13-29)30(23)18-24(31)8-9-25(31)21-36(17-14-27-6-2-4-15-33-27)40(38,39)22-28-7-3-5-16-34-28/h2-7,10-13,15-16,18,20,25H,8-9,14,17,19,21-22H2,1H3/t25-,31+/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]-1-pyridin-2-yl-N-(2-pyridin-2-ylethyl)methanesulfonamide?
N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-1-pyridin-2-yl-N-(2-pyridin-2-ylethyl)methanesulfonamide has a molecular weight of 557.70 g/mol, XLogP of 5.23, 9 rotatable bonds, 0 hydrogen bond donors, and 6 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]-1-pyridin-2-yl-N-(2-pyridin-2-ylethyl)methanesulfonamide is sourced from PubChem (CID 58242831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).