2-[[1-[(2S)-2-amino-3-cyanopropanoyl]piperidin-4-yl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

C23H22F3N9O — CID 90160876

IUPAC2-[[1-[(2S)-2-amino-3-cyanopropanoyl]piperidin-4-yl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
SMILESN#CC[C@H](N)C(=O)N1CCC(CNc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)CC1
InChIInChI=1S/C23H22F3N9O/c24-23(25,26)15-7-16-17(12-31-20(16)30-11-15)19-14(8-28)10-33-22(34-19)32-9-13-2-5-35(6-3-13)21(36)18(29)1-4-27/h7,10-13,18H,1-3,5-6,9,29H2,(H,30,31)(H,32,33,34)/t18-/m0/s1
InChIKeySCEKBBNKIYRWJT-SFHVURJKSA-N
MW497.49 g/mol
LogP2.80
Rot. Bonds6

About 2-[[1-[(2S)-2-amino-3-cyanopropanoyl]piperidin-4-yl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

2-[[1-[(2S)-2-amino-3-cyanopropanoyl]piperidin-4-yl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (PubChem CID 90160876) has the molecular formula C23H22F3N9O and a molecular weight of 497.49 g/mol. Its IUPAC name is 2-[[1-[(2S)-2-amino-3-cyanopropanoyl]piperidin-4-yl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[[1-[(2S)-2-amino-3-cyanopropanoyl]piperidin-4-yl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
PubChem CID90160876
Molecular FormulaC23H22F3N9O
Molecular Weight497.49 g/mol
Exact Mass497.19
IUPAC Name2-[[1-[(2S)-2-amino-3-cyanopropanoyl]piperidin-4-yl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
SMILESN#CC[C@H](N)C(=O)N1CCC(CNc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)CC1
InChIInChI=1S/C23H22F3N9O/c24-23(25,26)15-7-16-17(12-31-20(16)30-11-15)19-14(8-28)10-33-22(34-19)32-9-13-2-5-35(6-3-13)21(36)18(29)1-4-27/h7,10-13,18H,1-3,5-6,9,29H2,(H,30,31)(H,32,33,34)/t18-/m0/s1
InChIKeySCEKBBNKIYRWJT-SFHVURJKSA-N
XLogP2.80
TPSA160.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.49
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(2S)-2-amino-3-cyanopropanoyl]piperidin-4-yl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[[1-[(2S)-2-amino-3-cyanopropanoyl]piperidin-4-yl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (CID 90160876) is 2-[[1-[(2S)-2-amino-3-cyanopropanoyl]piperidin-4-yl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[[1-[(2S)-2-amino-3-cyanopropanoyl]piperidin-4-yl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[[1-[(2S)-2-amino-3-cyanopropanoyl]piperidin-4-yl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is N#CC[C@H](N)C(=O)N1CCC(CNc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)CC1.
What is the InChIKey of 2-[[1-[(2S)-2-amino-3-cyanopropanoyl]piperidin-4-yl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The InChIKey is SCEKBBNKIYRWJT-SFHVURJKSA-N. The full InChI is InChI=1S/C23H22F3N9O/c24-23(25,26)15-7-16-17(12-31-20(16)30-11-15)19-14(8-28)10-33-22(34-19)32-9-13-2-5-35(6-3-13)21(36)18(29)1-4-27/h7,10-13,18H,1-3,5-6,9,29H2,(H,30,31)(H,32,33,34)/t18-/m0/s1.
What are the key properties of 2-[[1-[(2S)-2-amino-3-cyanopropanoyl]piperidin-4-yl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
2-[[1-[(2S)-2-amino-3-cyanopropanoyl]piperidin-4-yl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile has a molecular weight of 497.49 g/mol, XLogP of 2.80, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(2S)-2-amino-3-cyanopropanoyl]piperidin-4-yl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 90160876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).