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

C50H57F6N17O2 — CID 162148346

IUPAC2-[[(1R)-1-[1-(3-aminocyclobutanecarbonyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-[(2S)-2,5-diaminopentanoyl]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)C2CC(N)C2)CC1.C[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)C1CCN(C(=O)[C@@H](N)CCCN)CC1
InChIInChI=1S/C25H30F3N9O.C25H27F3N8O/c1-14(15-4-7-37(8-5-15)23(38)20(31)3-2-6-29)35-24-34-11-16(10-30)21(36-24)19-13-33-22-18(19)9-17(12-32-22)25(26,27)28;1-13(14-2-4-36(5-3-14)23(37)15-6-18(30)7-15)34-24-33-10-16(9-29)21(35-24)20-12-32-22-19(20)8-17(11-31-22)25(26,27)28/h9,11-15,20H,2-8,29,31H2,1H3,(H,32,33)(H,34,35,36);8,10-15,18H,2-7,30H2,1H3,(H,31,32)(H,33,34,35)/t14-,20+;13-,15?,18?/m11/s1
InChIKeyZKWARZSDMHVJIX-BCCRIPHBSA-N
MW1042.11 g/mol
LogP6.70
Rot. Bonds13

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

2-[[(1R)-1-[1-(3-aminocyclobutanecarbonyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-[(2S)-2,5-diaminopentanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (PubChem CID 162148346) has the molecular formula C50H57F6N17O2 and a molecular weight of 1042.11 g/mol. Its IUPAC name is 2-[[(1R)-1-[1-(3-aminocyclobutanecarbonyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-[(2S)-2,5-diaminopentanoyl]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-(3-aminocyclobutanecarbonyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-[(2S)-2,5-diaminopentanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
PubChem CID162148346
Molecular FormulaC50H57F6N17O2
Molecular Weight1042.11 g/mol
Exact Mass1041.48
IUPAC Name2-[[(1R)-1-[1-(3-aminocyclobutanecarbonyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-[(2S)-2,5-diaminopentanoyl]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)C2CC(N)C2)CC1.C[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)C1CCN(C(=O)[C@@H](N)CCCN)CC1
InChIInChI=1S/C25H30F3N9O.C25H27F3N8O/c1-14(15-4-7-37(8-5-15)23(38)20(31)3-2-6-29)35-24-34-11-16(10-30)21(36-24)19-13-33-22-18(19)9-17(12-32-22)25(26,27)28;1-13(14-2-4-36(5-3-14)23(37)15-6-18(30)7-15)34-24-33-10-16(9-29)21(35-24)20-12-32-22-19(20)8-17(11-31-22)25(26,27)28/h9,11-15,20H,2-8,29,31H2,1H3,(H,32,33)(H,34,35,36);8,10-15,18H,2-7,30H2,1H3,(H,31,32)(H,33,34,35)/t14-,20+;13-,15?,18?/m11/s1
InChIKeyZKWARZSDMHVJIX-BCCRIPHBSA-N
XLogP6.70
TPSA299.24 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms75
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001042.11
LogP ≤ 56.70
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Analyze 2-[[(1R)-1-[1-(3-aminocyclobutanecarbonyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-[(2S)-2,5-diaminopentanoyl]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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(2S)-2-[[4-cyano-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
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2-[[(1R)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 25019933
methyl 4-[1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate
CID 25019990

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-[1-(3-aminocyclobutanecarbonyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-[(2S)-2,5-diaminopentanoyl]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-(3-aminocyclobutanecarbonyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-[(2S)-2,5-diaminopentanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (CID 162148346) is 2-[[(1R)-1-[1-(3-aminocyclobutanecarbonyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-[(2S)-2,5-diaminopentanoyl]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-(3-aminocyclobutanecarbonyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-[(2S)-2,5-diaminopentanoyl]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-(3-aminocyclobutanecarbonyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-[(2S)-2,5-diaminopentanoyl]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)C2CC(N)C2)CC1.C[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)C1CCN(C(=O)[C@@H](N)CCCN)CC1.
What is the InChIKey of 2-[[(1R)-1-[1-(3-aminocyclobutanecarbonyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-[(2S)-2,5-diaminopentanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The InChIKey is ZKWARZSDMHVJIX-BCCRIPHBSA-N. The full InChI is InChI=1S/C25H30F3N9O.C25H27F3N8O/c1-14(15-4-7-37(8-5-15)23(38)20(31)3-2-6-29)35-24-34-11-16(10-30)21(36-24)19-13-33-22-18(19)9-17(12-32-22)25(26,27)28;1-13(14-2-4-36(5-3-14)23(37)15-6-18(30)7-15)34-24-33-10-16(9-29)21(35-24)20-12-32-22-19(20)8-17(11-31-22)25(26,27)28/h9,11-15,20H,2-8,29,31H2,1H3,(H,32,33)(H,34,35,36);8,10-15,18H,2-7,30H2,1H3,(H,31,32)(H,33,34,35)/t14-,20+;13-,15?,18?/m11/s1.
What are the key properties of 2-[[(1R)-1-[1-(3-aminocyclobutanecarbonyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-[(2S)-2,5-diaminopentanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
2-[[(1R)-1-[1-(3-aminocyclobutanecarbonyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-[(2S)-2,5-diaminopentanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile has a molecular weight of 1042.11 g/mol, XLogP of 6.70, 13 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-[1-(3-aminocyclobutanecarbonyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-[(2S)-2,5-diaminopentanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 162148346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).