4-[[5-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-pyridinyl]amino]piperidine-1-carboxylic acid

C26H29F3N6O4 — CID 175012735

IUPAC4-[[5-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-pyridinyl]amino]piperidine-1-carboxylic acid
SMILESCOc1ccc(C2CC(C(F)(F)F)n3nc(-c4ccc(NC5CCN(C(=O)O)CC5)nc4)cc3N2)cc1OC
InChIInChI=1S/C26H29F3N6O4/c1-38-20-5-3-15(11-21(20)39-2)18-12-22(26(27,28)29)35-24(32-18)13-19(33-35)16-4-6-23(30-14-16)31-17-7-9-34(10-8-17)25(36)37/h3-6,11,13-14,17-18,22,32H,7-10,12H2,1-2H3,(H,30,31)(H,36,37)
InChIKeyFLBJUUBDNUVNAO-UHFFFAOYSA-N
MW546.55 g/mol
LogP5.18
Rot. Bonds6

About 4-[[5-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-pyridinyl]amino]piperidine-1-carboxylic acid

4-[[5-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-pyridinyl]amino]piperidine-1-carboxylic acid (PubChem CID 175012735) has the molecular formula C26H29F3N6O4 and a molecular weight of 546.55 g/mol. Its IUPAC name is 4-[[5-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-pyridinyl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[5-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-pyridinyl]amino]piperidine-1-carboxylic acid
PubChem CID175012735
Molecular FormulaC26H29F3N6O4
Molecular Weight546.55 g/mol
Exact Mass546.22
IUPAC Name4-[[5-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-pyridinyl]amino]piperidine-1-carboxylic acid
SMILESCOc1ccc(C2CC(C(F)(F)F)n3nc(-c4ccc(NC5CCN(C(=O)O)CC5)nc4)cc3N2)cc1OC
InChIInChI=1S/C26H29F3N6O4/c1-38-20-5-3-15(11-21(20)39-2)18-12-22(26(27,28)29)35-24(32-18)13-19(33-35)16-4-6-23(30-14-16)31-17-7-9-34(10-8-17)25(36)37/h3-6,11,13-14,17-18,22,32H,7-10,12H2,1-2H3,(H,30,31)(H,36,37)
InChIKeyFLBJUUBDNUVNAO-UHFFFAOYSA-N
XLogP5.18
TPSA113.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.55
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[[5-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-pyridinyl]amino]piperidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-pyridinyl]amino]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[5-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-pyridinyl]amino]piperidine-1-carboxylic acid (CID 175012735) is 4-[[5-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-pyridinyl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[5-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-pyridinyl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[5-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-pyridinyl]amino]piperidine-1-carboxylic acid is COc1ccc(C2CC(C(F)(F)F)n3nc(-c4ccc(NC5CCN(C(=O)O)CC5)nc4)cc3N2)cc1OC.
What is the InChIKey of 4-[[5-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-pyridinyl]amino]piperidine-1-carboxylic acid?
The InChIKey is FLBJUUBDNUVNAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N6O4/c1-38-20-5-3-15(11-21(20)39-2)18-12-22(26(27,28)29)35-24(32-18)13-19(33-35)16-4-6-23(30-14-16)31-17-7-9-34(10-8-17)25(36)37/h3-6,11,13-14,17-18,22,32H,7-10,12H2,1-2H3,(H,30,31)(H,36,37).
What are the key properties of 4-[[5-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-pyridinyl]amino]piperidine-1-carboxylic acid?
4-[[5-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-pyridinyl]amino]piperidine-1-carboxylic acid has a molecular weight of 546.55 g/mol, XLogP of 5.18, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-pyridinyl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 175012735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).