2-[[(1R)-1-[1-(pyrrolidine-2-carbonyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

C25H27F3N8O — CID 59414340

IUPAC2-[[(1R)-1-[1-(pyrrolidine-2-carbonyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
SMILESC[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)C1CCN(C(=O)C2CCCN2)CC1
InChIInChI=1S/C25H27F3N8O/c1-14(15-4-7-36(8-5-15)23(37)20-3-2-6-30-20)34-24-33-11-16(10-29)21(35-24)19-13-32-22-18(19)9-17(12-31-22)25(26,27)28/h9,11-15,20,30H,2-8H2,1H3,(H,31,32)(H,33,34,35)/t14-,20?/m1/s1
InChIKeyLKCGPAXIAUKUQL-QMRFKDRMSA-N
MW512.54 g/mol
LogP3.70
Rot. Bonds5

About 2-[[(1R)-1-[1-(pyrrolidine-2-carbonyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

2-[[(1R)-1-[1-(pyrrolidine-2-carbonyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (PubChem CID 59414340) has the molecular formula C25H27F3N8O and a molecular weight of 512.54 g/mol. Its IUPAC name is 2-[[(1R)-1-[1-(pyrrolidine-2-carbonyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[[(1R)-1-[1-(pyrrolidine-2-carbonyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
PubChem CID59414340
Molecular FormulaC25H27F3N8O
Molecular Weight512.54 g/mol
Exact Mass512.23
IUPAC Name2-[[(1R)-1-[1-(pyrrolidine-2-carbonyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
SMILESC[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)C1CCN(C(=O)C2CCCN2)CC1
InChIInChI=1S/C25H27F3N8O/c1-14(15-4-7-36(8-5-15)23(37)20-3-2-6-30-20)34-24-33-11-16(10-29)21(35-24)19-13-32-22-18(19)9-17(12-31-22)25(26,27)28/h9,11-15,20,30H,2-8H2,1H3,(H,31,32)(H,33,34,35)/t14-,20?/m1/s1
InChIKeyLKCGPAXIAUKUQL-QMRFKDRMSA-N
XLogP3.70
TPSA122.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.54
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[(1R)-1-[1-(pyrrolidine-2-carbonyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-[1-(pyrrolidine-2-carbonyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[[(1R)-1-[1-(pyrrolidine-2-carbonyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (CID 59414340) is 2-[[(1R)-1-[1-(pyrrolidine-2-carbonyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[[(1R)-1-[1-(pyrrolidine-2-carbonyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[[(1R)-1-[1-(pyrrolidine-2-carbonyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is C[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)C1CCN(C(=O)C2CCCN2)CC1.
What is the InChIKey of 2-[[(1R)-1-[1-(pyrrolidine-2-carbonyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The InChIKey is LKCGPAXIAUKUQL-QMRFKDRMSA-N. The full InChI is InChI=1S/C25H27F3N8O/c1-14(15-4-7-36(8-5-15)23(37)20-3-2-6-30-20)34-24-33-11-16(10-29)21(35-24)19-13-32-22-18(19)9-17(12-31-22)25(26,27)28/h9,11-15,20,30H,2-8H2,1H3,(H,31,32)(H,33,34,35)/t14-,20?/m1/s1.
What are the key properties of 2-[[(1R)-1-[1-(pyrrolidine-2-carbonyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
2-[[(1R)-1-[1-(pyrrolidine-2-carbonyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile has a molecular weight of 512.54 g/mol, XLogP of 3.70, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-[1-(pyrrolidine-2-carbonyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 59414340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).