1-[4-[4-ethyl-3-(4-piperidin-4-ylphenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3,5-difluorophenyl]-N-methylmethanamine

C27H29F2N5 — CID 142302939

IUPAC1-[4-[4-ethyl-3-(4-piperidin-4-ylphenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3,5-difluorophenyl]-N-methylmethanamine
SMILESCCc1c(-c2c(F)cc(CNC)cc2F)ncc2[nH]nc(-c3ccc(C4CCNCC4)cc3)c12
InChIInChI=1S/C27H29F2N5/c1-3-20-24-23(15-32-27(20)25-21(28)12-16(14-30-2)13-22(25)29)33-34-26(24)19-6-4-17(5-7-19)18-8-10-31-11-9-18/h4-7,12-13,15,18,30-31H,3,8-11,14H2,1-2H3,(H,33,34)
InChIKeyAXJMYNBSUXUYKT-UHFFFAOYSA-N
MW461.56 g/mol
LogP5.32
Rot. Bonds6

About 1-[4-[4-ethyl-3-(4-piperidin-4-ylphenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3,5-difluorophenyl]-N-methylmethanamine

1-[4-[4-ethyl-3-(4-piperidin-4-ylphenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3,5-difluorophenyl]-N-methylmethanamine (PubChem CID 142302939) has the molecular formula C27H29F2N5 and a molecular weight of 461.56 g/mol. Its IUPAC name is 1-[4-[4-ethyl-3-(4-piperidin-4-ylphenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3,5-difluorophenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-[4-ethyl-3-(4-piperidin-4-ylphenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3,5-difluorophenyl]-N-methylmethanamine
PubChem CID142302939
Molecular FormulaC27H29F2N5
Molecular Weight461.56 g/mol
Exact Mass461.24
IUPAC Name1-[4-[4-ethyl-3-(4-piperidin-4-ylphenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3,5-difluorophenyl]-N-methylmethanamine
SMILESCCc1c(-c2c(F)cc(CNC)cc2F)ncc2[nH]nc(-c3ccc(C4CCNCC4)cc3)c12
InChIInChI=1S/C27H29F2N5/c1-3-20-24-23(15-32-27(20)25-21(28)12-16(14-30-2)13-22(25)29)33-34-26(24)19-6-4-17(5-7-19)18-8-10-31-11-9-18/h4-7,12-13,15,18,30-31H,3,8-11,14H2,1-2H3,(H,33,34)
InChIKeyAXJMYNBSUXUYKT-UHFFFAOYSA-N
XLogP5.32
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.56
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

Camizestrant
CID 134453496
GW-6604
CID 9861063
RepSox
CID 449054
2-(4-Fluorophenyl)-6-methyl-3-(pyridin-4-yl)pyrazolo[1,5-a]pyridine
CID 9814925
2-(4-fluorophenyl)-4-(3-(pyridin-2-yl)-1H-pyrazol-4-yl)pyridine
CID 9858084
6-Fluoro-2-(4-fluorophenyl)-3-(pyridin-4-yl)pyrazolo[1,5-a]pyridine
CID 9944397
2-(4-Isopropylphenyl)-4-(3-(pyridin-2-yl)-1H-pyrazol-4-yl)pyridine
CID 11717091
3-(4-Fluorophenyl)-2-(pyridin-4-yl)-1h-pyrrolo[3,2-b]pyridine
CID 11833097
N-[2-(5-Chloro-2-Fluorophenyl)pyridin-4-Yl]-2-[(Piperidin-4-Yl)methyl]-2h-Pyrazolo[4,3-B]pyridin-7-Amine
CID 54671256
3-Methyl-5-(Pyridin-3-Yl)-2h-Pyrazolo[3,4-C]pyridine
CID 71254055
3-[2-Fluoro-5-(trifluoromethyl)phenyl]-1-(pyrazin-2-ylmethyl)indazole
CID 73504556
3-[2-Fluoro-5-(trifluoromethyl)phenyl]-7-methyl-1-(pyrazin-2-ylmethyl)indazole
CID 73504557

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-ethyl-3-(4-piperidin-4-ylphenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3,5-difluorophenyl]-N-methylmethanamine?
The IUPAC name of 1-[4-[4-ethyl-3-(4-piperidin-4-ylphenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3,5-difluorophenyl]-N-methylmethanamine (CID 142302939) is 1-[4-[4-ethyl-3-(4-piperidin-4-ylphenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3,5-difluorophenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-[4-ethyl-3-(4-piperidin-4-ylphenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3,5-difluorophenyl]-N-methylmethanamine?
The canonical SMILES for 1-[4-[4-ethyl-3-(4-piperidin-4-ylphenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3,5-difluorophenyl]-N-methylmethanamine is CCc1c(-c2c(F)cc(CNC)cc2F)ncc2[nH]nc(-c3ccc(C4CCNCC4)cc3)c12.
What is the InChIKey of 1-[4-[4-ethyl-3-(4-piperidin-4-ylphenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3,5-difluorophenyl]-N-methylmethanamine?
The InChIKey is AXJMYNBSUXUYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N5/c1-3-20-24-23(15-32-27(20)25-21(28)12-16(14-30-2)13-22(25)29)33-34-26(24)19-6-4-17(5-7-19)18-8-10-31-11-9-18/h4-7,12-13,15,18,30-31H,3,8-11,14H2,1-2H3,(H,33,34).
What are the key properties of 1-[4-[4-ethyl-3-(4-piperidin-4-ylphenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3,5-difluorophenyl]-N-methylmethanamine?
1-[4-[4-ethyl-3-(4-piperidin-4-ylphenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3,5-difluorophenyl]-N-methylmethanamine has a molecular weight of 461.56 g/mol, XLogP of 5.32, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-ethyl-3-(4-piperidin-4-ylphenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3,5-difluorophenyl]-N-methylmethanamine is sourced from PubChem (CID 142302939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).