N-[(3R)-3-[6-[1-(3,3-difluorocyclopentyl)pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxybutyl]propanamide

C24H31F2N5O2 — CID 126701543

IUPACN-[(3R)-3-[6-[1-(3,3-difluorocyclopentyl)pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxybutyl]propanamide
SMILESCCC(=O)NCC[C@@H](C)Oc1cc(-c2cnn(C3CCC(F)(F)C3)c2)cc2nn(C)c(C)c12
InChIInChI=1S/C24H31F2N5O2/c1-5-22(32)27-9-7-15(2)33-21-11-17(10-20-23(21)16(3)30(4)29-20)18-13-28-31(14-18)19-6-8-24(25,26)12-19/h10-11,13-15,19H,5-9,12H2,1-4H3,(H,27,32)/t15-,19?/m1/s1
InChIKeyLEYODHLZFLBRQN-NYRJJRHWSA-N
MW459.54 g/mol
LogP4.79
Rot. Bonds8

About N-[(3R)-3-[6-[1-(3,3-difluorocyclopentyl)pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxybutyl]propanamide

N-[(3R)-3-[6-[1-(3,3-difluorocyclopentyl)pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxybutyl]propanamide (PubChem CID 126701543) has the molecular formula C24H31F2N5O2 and a molecular weight of 459.54 g/mol. Its IUPAC name is N-[(3R)-3-[6-[1-(3,3-difluorocyclopentyl)pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxybutyl]propanamide.

Molecular Properties

Compound NameN-[(3R)-3-[6-[1-(3,3-difluorocyclopentyl)pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxybutyl]propanamide
PubChem CID126701543
Molecular FormulaC24H31F2N5O2
Molecular Weight459.54 g/mol
Exact Mass459.24
IUPAC NameN-[(3R)-3-[6-[1-(3,3-difluorocyclopentyl)pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxybutyl]propanamide
SMILESCCC(=O)NCC[C@@H](C)Oc1cc(-c2cnn(C3CCC(F)(F)C3)c2)cc2nn(C)c(C)c12
InChIInChI=1S/C24H31F2N5O2/c1-5-22(32)27-9-7-15(2)33-21-11-17(10-20-23(21)16(3)30(4)29-20)18-13-28-31(14-18)19-6-8-24(25,26)12-19/h10-11,13-15,19H,5-9,12H2,1-4H3,(H,27,32)/t15-,19?/m1/s1
InChIKeyLEYODHLZFLBRQN-NYRJJRHWSA-N
XLogP4.79
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-3-[6-[1-(3,3-difluorocyclopentyl)pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxybutyl]propanamide?
The IUPAC name of N-[(3R)-3-[6-[1-(3,3-difluorocyclopentyl)pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxybutyl]propanamide (CID 126701543) is N-[(3R)-3-[6-[1-(3,3-difluorocyclopentyl)pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxybutyl]propanamide.
What is the SMILES notation for N-[(3R)-3-[6-[1-(3,3-difluorocyclopentyl)pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxybutyl]propanamide?
The canonical SMILES for N-[(3R)-3-[6-[1-(3,3-difluorocyclopentyl)pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxybutyl]propanamide is CCC(=O)NCC[C@@H](C)Oc1cc(-c2cnn(C3CCC(F)(F)C3)c2)cc2nn(C)c(C)c12.
What is the InChIKey of N-[(3R)-3-[6-[1-(3,3-difluorocyclopentyl)pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxybutyl]propanamide?
The InChIKey is LEYODHLZFLBRQN-NYRJJRHWSA-N. The full InChI is InChI=1S/C24H31F2N5O2/c1-5-22(32)27-9-7-15(2)33-21-11-17(10-20-23(21)16(3)30(4)29-20)18-13-28-31(14-18)19-6-8-24(25,26)12-19/h10-11,13-15,19H,5-9,12H2,1-4H3,(H,27,32)/t15-,19?/m1/s1.
What are the key properties of N-[(3R)-3-[6-[1-(3,3-difluorocyclopentyl)pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxybutyl]propanamide?
N-[(3R)-3-[6-[1-(3,3-difluorocyclopentyl)pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxybutyl]propanamide has a molecular weight of 459.54 g/mol, XLogP of 4.79, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-3-[6-[1-(3,3-difluorocyclopentyl)pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxybutyl]propanamide is sourced from PubChem (CID 126701543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).