1-[(2,6-difluorophenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl]amino]piperidine-3-carboxylic acid

C26H28F2N6O3 — CID 56941038

IUPAC1-[(2,6-difluorophenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl]amino]piperidine-3-carboxylic acid
SMILESCc1cc(-c2n[nH]c3c2CN(C(=O)NC2CC(C(=O)O)CN(Cc4c(F)cccc4F)C2)CC3)ccn1
InChIInChI=1S/C26H28F2N6O3/c1-15-9-16(5-7-29-15)24-20-14-34(8-6-23(20)31-32-24)26(37)30-18-10-17(25(35)36)11-33(12-18)13-19-21(27)3-2-4-22(19)28/h2-5,7,9,17-18H,6,8,10-14H2,1H3,(H,30,37)(H,31,32)(H,35,36)
InChIKeyFPFAJUYWFYWKQU-UHFFFAOYSA-N
MW510.55 g/mol
LogP3.10
Rot. Bonds5

About 1-[(2,6-difluorophenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl]amino]piperidine-3-carboxylic acid

1-[(2,6-difluorophenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl]amino]piperidine-3-carboxylic acid (PubChem CID 56941038) has the molecular formula C26H28F2N6O3 and a molecular weight of 510.55 g/mol. Its IUPAC name is 1-[(2,6-difluorophenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl]amino]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2,6-difluorophenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl]amino]piperidine-3-carboxylic acid
PubChem CID56941038
Molecular FormulaC26H28F2N6O3
Molecular Weight510.55 g/mol
Exact Mass510.22
IUPAC Name1-[(2,6-difluorophenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl]amino]piperidine-3-carboxylic acid
SMILESCc1cc(-c2n[nH]c3c2CN(C(=O)NC2CC(C(=O)O)CN(Cc4c(F)cccc4F)C2)CC3)ccn1
InChIInChI=1S/C26H28F2N6O3/c1-15-9-16(5-7-29-15)24-20-14-34(8-6-23(20)31-32-24)26(37)30-18-10-17(25(35)36)11-33(12-18)13-19-21(27)3-2-4-22(19)28/h2-5,7,9,17-18H,6,8,10-14H2,1H3,(H,30,37)(H,31,32)(H,35,36)
InChIKeyFPFAJUYWFYWKQU-UHFFFAOYSA-N
XLogP3.10
TPSA114.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.55
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-difluorophenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl]amino]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(2,6-difluorophenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl]amino]piperidine-3-carboxylic acid (CID 56941038) is 1-[(2,6-difluorophenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl]amino]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2,6-difluorophenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl]amino]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(2,6-difluorophenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl]amino]piperidine-3-carboxylic acid is Cc1cc(-c2n[nH]c3c2CN(C(=O)NC2CC(C(=O)O)CN(Cc4c(F)cccc4F)C2)CC3)ccn1.
What is the InChIKey of 1-[(2,6-difluorophenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl]amino]piperidine-3-carboxylic acid?
The InChIKey is FPFAJUYWFYWKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N6O3/c1-15-9-16(5-7-29-15)24-20-14-34(8-6-23(20)31-32-24)26(37)30-18-10-17(25(35)36)11-33(12-18)13-19-21(27)3-2-4-22(19)28/h2-5,7,9,17-18H,6,8,10-14H2,1H3,(H,30,37)(H,31,32)(H,35,36).
What are the key properties of 1-[(2,6-difluorophenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl]amino]piperidine-3-carboxylic acid?
1-[(2,6-difluorophenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl]amino]piperidine-3-carboxylic acid has a molecular weight of 510.55 g/mol, XLogP of 3.10, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-difluorophenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl]amino]piperidine-3-carboxylic acid is sourced from PubChem (CID 56941038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).