(2R,5R)-2-methyl-5-[[4-[6-(3-methyltriazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid

C22H22F3N9O2 — CID 172773970

IUPAC(2R,5R)-2-methyl-5-[[4-[6-(3-methyltriazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
SMILESC[C@@H]1CC[C@@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4nc(-c5cnnn5C)ccc34)n2)CN1C(=O)O
InChIInChI=1S/C22H22F3N9O2/c1-11-3-4-12(10-34(11)21(35)36)29-20-27-8-15(22(23,24)25)18(31-20)14-7-26-19-13(14)5-6-16(30-19)17-9-28-32-33(17)2/h5-9,11-12H,3-4,10H2,1-2H3,(H,26,30)(H,35,36)(H,27,29,31)/t11-,12-/m1/s1
InChIKeyNIJRLDKEIQMQCO-VXGBXAGGSA-N
MW501.47 g/mol
LogP3.78
Rot. Bonds4

About (2R,5R)-2-methyl-5-[[4-[6-(3-methyltriazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid

(2R,5R)-2-methyl-5-[[4-[6-(3-methyltriazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid (PubChem CID 172773970) has the molecular formula C22H22F3N9O2 and a molecular weight of 501.47 g/mol. Its IUPAC name is (2R,5R)-2-methyl-5-[[4-[6-(3-methyltriazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,5R)-2-methyl-5-[[4-[6-(3-methyltriazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
PubChem CID172773970
Molecular FormulaC22H22F3N9O2
Molecular Weight501.47 g/mol
Exact Mass501.18
IUPAC Name(2R,5R)-2-methyl-5-[[4-[6-(3-methyltriazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
SMILESC[C@@H]1CC[C@@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4nc(-c5cnnn5C)ccc34)n2)CN1C(=O)O
InChIInChI=1S/C22H22F3N9O2/c1-11-3-4-12(10-34(11)21(35)36)29-20-27-8-15(22(23,24)25)18(31-20)14-7-26-19-13(14)5-6-16(30-19)17-9-28-32-33(17)2/h5-9,11-12H,3-4,10H2,1-2H3,(H,26,30)(H,35,36)(H,27,29,31)/t11-,12-/m1/s1
InChIKeyNIJRLDKEIQMQCO-VXGBXAGGSA-N
XLogP3.78
TPSA137.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.47
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2R,5R)-2-methyl-5-[[4-[6-(3-methyltriazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,5R)-2-methyl-5-[[4-[6-(3-methyltriazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?
The IUPAC name of (2R,5R)-2-methyl-5-[[4-[6-(3-methyltriazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid (CID 172773970) is (2R,5R)-2-methyl-5-[[4-[6-(3-methyltriazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for (2R,5R)-2-methyl-5-[[4-[6-(3-methyltriazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for (2R,5R)-2-methyl-5-[[4-[6-(3-methyltriazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid is C[C@@H]1CC[C@@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4nc(-c5cnnn5C)ccc34)n2)CN1C(=O)O.
What is the InChIKey of (2R,5R)-2-methyl-5-[[4-[6-(3-methyltriazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?
The InChIKey is NIJRLDKEIQMQCO-VXGBXAGGSA-N. The full InChI is InChI=1S/C22H22F3N9O2/c1-11-3-4-12(10-34(11)21(35)36)29-20-27-8-15(22(23,24)25)18(31-20)14-7-26-19-13(14)5-6-16(30-19)17-9-28-32-33(17)2/h5-9,11-12H,3-4,10H2,1-2H3,(H,26,30)(H,35,36)(H,27,29,31)/t11-,12-/m1/s1.
What are the key properties of (2R,5R)-2-methyl-5-[[4-[6-(3-methyltriazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?
(2R,5R)-2-methyl-5-[[4-[6-(3-methyltriazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid has a molecular weight of 501.47 g/mol, XLogP of 3.78, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-2-methyl-5-[[4-[6-(3-methyltriazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 172773970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).