2-[[1-[(2R)-2-aminopropanoyl]piperidin-4-yl]methylamino]-4-[5-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

C22H25F3N8O — CID 71084948

IUPAC2-[[1-[(2R)-2-aminopropanoyl]piperidin-4-yl]methylamino]-4-[5-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
SMILESC[C@@H](N)C(=O)N1CCC(CNc2ncc(C#N)c(C3CNc4ncc(C(F)(F)F)cc43)n2)CC1
InChIInChI=1S/C22H25F3N8O/c1-12(27)20(34)33-4-2-13(3-5-33)8-30-21-31-9-14(7-26)18(32-21)17-11-29-19-16(17)6-15(10-28-19)22(23,24)25/h6,9-10,12-13,17H,2-5,8,11,27H2,1H3,(H,28,29)(H,30,31,32)/t12-,17?/m1/s1
InChIKeyIDZUAWXYGARJLQ-MTATWXBHSA-N
MW474.49 g/mol
LogP2.32
Rot. Bonds5

About 2-[[1-[(2R)-2-aminopropanoyl]piperidin-4-yl]methylamino]-4-[5-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

2-[[1-[(2R)-2-aminopropanoyl]piperidin-4-yl]methylamino]-4-[5-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (PubChem CID 71084948) has the molecular formula C22H25F3N8O and a molecular weight of 474.49 g/mol. Its IUPAC name is 2-[[1-[(2R)-2-aminopropanoyl]piperidin-4-yl]methylamino]-4-[5-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[[1-[(2R)-2-aminopropanoyl]piperidin-4-yl]methylamino]-4-[5-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
PubChem CID71084948
Molecular FormulaC22H25F3N8O
Molecular Weight474.49 g/mol
Exact Mass474.21
IUPAC Name2-[[1-[(2R)-2-aminopropanoyl]piperidin-4-yl]methylamino]-4-[5-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
SMILESC[C@@H](N)C(=O)N1CCC(CNc2ncc(C#N)c(C3CNc4ncc(C(F)(F)F)cc43)n2)CC1
InChIInChI=1S/C22H25F3N8O/c1-12(27)20(34)33-4-2-13(3-5-33)8-30-21-31-9-14(7-26)18(32-21)17-11-29-19-16(17)6-15(10-28-19)22(23,24)25/h6,9-10,12-13,17H,2-5,8,11,27H2,1H3,(H,28,29)(H,30,31,32)/t12-,17?/m1/s1
InChIKeyIDZUAWXYGARJLQ-MTATWXBHSA-N
XLogP2.32
TPSA132.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.49
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[1-[(2R)-2-aminopropanoyl]piperidin-4-yl]methylamino]-4-[5-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(2R)-2-aminopropanoyl]piperidin-4-yl]methylamino]-4-[5-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[[1-[(2R)-2-aminopropanoyl]piperidin-4-yl]methylamino]-4-[5-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (CID 71084948) is 2-[[1-[(2R)-2-aminopropanoyl]piperidin-4-yl]methylamino]-4-[5-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[[1-[(2R)-2-aminopropanoyl]piperidin-4-yl]methylamino]-4-[5-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[[1-[(2R)-2-aminopropanoyl]piperidin-4-yl]methylamino]-4-[5-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is C[C@@H](N)C(=O)N1CCC(CNc2ncc(C#N)c(C3CNc4ncc(C(F)(F)F)cc43)n2)CC1.
What is the InChIKey of 2-[[1-[(2R)-2-aminopropanoyl]piperidin-4-yl]methylamino]-4-[5-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The InChIKey is IDZUAWXYGARJLQ-MTATWXBHSA-N. The full InChI is InChI=1S/C22H25F3N8O/c1-12(27)20(34)33-4-2-13(3-5-33)8-30-21-31-9-14(7-26)18(32-21)17-11-29-19-16(17)6-15(10-28-19)22(23,24)25/h6,9-10,12-13,17H,2-5,8,11,27H2,1H3,(H,28,29)(H,30,31,32)/t12-,17?/m1/s1.
What are the key properties of 2-[[1-[(2R)-2-aminopropanoyl]piperidin-4-yl]methylamino]-4-[5-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
2-[[1-[(2R)-2-aminopropanoyl]piperidin-4-yl]methylamino]-4-[5-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile has a molecular weight of 474.49 g/mol, XLogP of 2.32, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(2R)-2-aminopropanoyl]piperidin-4-yl]methylamino]-4-[5-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 71084948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).