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

C24H27F3N8O — CID 59414333

IUPAC2-[[(1R)-1-[1-[(2R)-2-aminobutanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
SMILESCC[C@@H](N)C(=O)N1CCC([C@@H](C)Nc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)CC1
InChIInChI=1S/C24H27F3N8O/c1-3-19(29)22(36)35-6-4-14(5-7-35)13(2)33-23-32-10-15(9-28)20(34-23)18-12-31-21-17(18)8-16(11-30-21)24(25,26)27/h8,10-14,19H,3-7,29H2,1-2H3,(H,30,31)(H,32,33,34)/t13-,19-/m1/s1
InChIKeyWUQJEFHAZFZEIE-BFUOFWGJSA-N
MW500.53 g/mol
LogP3.69
Rot. Bonds6

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

2-[[(1R)-1-[1-[(2R)-2-aminobutanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (PubChem CID 59414333) has the molecular formula C24H27F3N8O and a molecular weight of 500.53 g/mol. Its IUPAC name is 2-[[(1R)-1-[1-[(2R)-2-aminobutanoyl]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-[(2R)-2-aminobutanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
PubChem CID59414333
Molecular FormulaC24H27F3N8O
Molecular Weight500.53 g/mol
Exact Mass500.23
IUPAC Name2-[[(1R)-1-[1-[(2R)-2-aminobutanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
SMILESCC[C@@H](N)C(=O)N1CCC([C@@H](C)Nc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)CC1
InChIInChI=1S/C24H27F3N8O/c1-3-19(29)22(36)35-6-4-14(5-7-35)13(2)33-23-32-10-15(9-28)20(34-23)18-12-31-21-17(18)8-16(11-30-21)24(25,26)27/h8,10-14,19H,3-7,29H2,1-2H3,(H,30,31)(H,32,33,34)/t13-,19-/m1/s1
InChIKeyWUQJEFHAZFZEIE-BFUOFWGJSA-N
XLogP3.69
TPSA136.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.53
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[(1R)-1-[1-[(2R)-2-aminobutanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-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-[[(1R)-1-[1-[(2R)-2-aminobutanoyl]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-[(2R)-2-aminobutanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (CID 59414333) is 2-[[(1R)-1-[1-[(2R)-2-aminobutanoyl]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-[(2R)-2-aminobutanoyl]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-[(2R)-2-aminobutanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is CC[C@@H](N)C(=O)N1CCC([C@@H](C)Nc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)CC1.
What is the InChIKey of 2-[[(1R)-1-[1-[(2R)-2-aminobutanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The InChIKey is WUQJEFHAZFZEIE-BFUOFWGJSA-N. The full InChI is InChI=1S/C24H27F3N8O/c1-3-19(29)22(36)35-6-4-14(5-7-35)13(2)33-23-32-10-15(9-28)20(34-23)18-12-31-21-17(18)8-16(11-30-21)24(25,26)27/h8,10-14,19H,3-7,29H2,1-2H3,(H,30,31)(H,32,33,34)/t13-,19-/m1/s1.
What are the key properties of 2-[[(1R)-1-[1-[(2R)-2-aminobutanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
2-[[(1R)-1-[1-[(2R)-2-aminobutanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile has a molecular weight of 500.53 g/mol, XLogP of 3.69, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-[1-[(2R)-2-aminobutanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 59414333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).