2-[4-[(2S,5R)-4-(3,3-dimethylbutanoyl)-2,5-dimethylpiperazin-1-yl]-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carbonitrile

C25H28F3N7O — CID 172538662

IUPAC2-[4-[(2S,5R)-4-(3,3-dimethylbutanoyl)-2,5-dimethylpiperazin-1-yl]-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carbonitrile
SMILESC[C@@H]1CN(c2ncnc3c2c(C(F)(F)F)cn3-c2cc(C#N)ccn2)[C@@H](C)CN1C(=O)CC(C)(C)C
InChIInChI=1S/C25H28F3N7O/c1-15-12-34(16(2)11-33(15)20(36)9-24(3,4)5)22-21-18(25(26,27)28)13-35(23(21)32-14-31-22)19-8-17(10-29)6-7-30-19/h6-8,13-16H,9,11-12H2,1-5H3/t15-,16+/m1/s1
InChIKeyZYZRLYIJNHLGJH-CVEARBPZSA-N
MW499.54 g/mol
LogP4.57
Rot. Bonds3

About 2-[4-[(2S,5R)-4-(3,3-dimethylbutanoyl)-2,5-dimethylpiperazin-1-yl]-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carbonitrile

2-[4-[(2S,5R)-4-(3,3-dimethylbutanoyl)-2,5-dimethylpiperazin-1-yl]-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carbonitrile (PubChem CID 172538662) has the molecular formula C25H28F3N7O and a molecular weight of 499.54 g/mol. Its IUPAC name is 2-[4-[(2S,5R)-4-(3,3-dimethylbutanoyl)-2,5-dimethylpiperazin-1-yl]-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[4-[(2S,5R)-4-(3,3-dimethylbutanoyl)-2,5-dimethylpiperazin-1-yl]-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carbonitrile
PubChem CID172538662
Molecular FormulaC25H28F3N7O
Molecular Weight499.54 g/mol
Exact Mass499.23
IUPAC Name2-[4-[(2S,5R)-4-(3,3-dimethylbutanoyl)-2,5-dimethylpiperazin-1-yl]-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carbonitrile
SMILESC[C@@H]1CN(c2ncnc3c2c(C(F)(F)F)cn3-c2cc(C#N)ccn2)[C@@H](C)CN1C(=O)CC(C)(C)C
InChIInChI=1S/C25H28F3N7O/c1-15-12-34(16(2)11-33(15)20(36)9-24(3,4)5)22-21-18(25(26,27)28)13-35(23(21)32-14-31-22)19-8-17(10-29)6-7-30-19/h6-8,13-16H,9,11-12H2,1-5H3/t15-,16+/m1/s1
InChIKeyZYZRLYIJNHLGJH-CVEARBPZSA-N
XLogP4.57
TPSA90.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.54
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[4-[(2S,5R)-4-(3,3-dimethylbutanoyl)-2,5-dimethylpiperazin-1-yl]-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carbonitrile with MolForge

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Related Compounds

tert-butyl 4-[7-(4-cyano-2-pyridinyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 175580301
tert-butyl (2R,5S)-4-[7-(4-ethynyl-2-pyridinyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 177125508
tert-butyl 4-[7-(6-bromo-4-cyano-2-pyridinyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 175580505
tert-butyl (2S)-4-[7-(4-iodo-2-pyridinyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 175580473
(3S)-4-[7-(4-cyano-2-pyridinyl)-5-[methyl(propan-2-yl)amino]pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
CID 175580558
tert-butyl (2R)-4-[7-(4-cyano-2-pyridinyl)-5-cyclopropylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate
CID 177125796
2-[4-[4-(2,2-dimethylpropanoyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclopropane]-7-yl]pyridine-4-carbonitrile
CID 176685084
tert-butyl 4-[5-tert-butyl-7-(4-cyanopyrimidin-2-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 175580718
tert-butyl 4-[7-(4-cyano-2-pyridinyl)-5-[ethyl(2-methoxyethyl)amino]pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 175580502
tert-butyl 4-[7-(4-chloro-2-pyridinyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 175580253
2-[4-[(5S)-4-(2,2-dimethylpropanoyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile
CID 176685038
tert-butyl 4-[5-cyclopropyl-7-(4-iodo-2-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 175580690

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S,5R)-4-(3,3-dimethylbutanoyl)-2,5-dimethylpiperazin-1-yl]-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carbonitrile?
The IUPAC name of 2-[4-[(2S,5R)-4-(3,3-dimethylbutanoyl)-2,5-dimethylpiperazin-1-yl]-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carbonitrile (CID 172538662) is 2-[4-[(2S,5R)-4-(3,3-dimethylbutanoyl)-2,5-dimethylpiperazin-1-yl]-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[4-[(2S,5R)-4-(3,3-dimethylbutanoyl)-2,5-dimethylpiperazin-1-yl]-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[4-[(2S,5R)-4-(3,3-dimethylbutanoyl)-2,5-dimethylpiperazin-1-yl]-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carbonitrile is C[C@@H]1CN(c2ncnc3c2c(C(F)(F)F)cn3-c2cc(C#N)ccn2)[C@@H](C)CN1C(=O)CC(C)(C)C.
What is the InChIKey of 2-[4-[(2S,5R)-4-(3,3-dimethylbutanoyl)-2,5-dimethylpiperazin-1-yl]-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carbonitrile?
The InChIKey is ZYZRLYIJNHLGJH-CVEARBPZSA-N. The full InChI is InChI=1S/C25H28F3N7O/c1-15-12-34(16(2)11-33(15)20(36)9-24(3,4)5)22-21-18(25(26,27)28)13-35(23(21)32-14-31-22)19-8-17(10-29)6-7-30-19/h6-8,13-16H,9,11-12H2,1-5H3/t15-,16+/m1/s1.
What are the key properties of 2-[4-[(2S,5R)-4-(3,3-dimethylbutanoyl)-2,5-dimethylpiperazin-1-yl]-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carbonitrile?
2-[4-[(2S,5R)-4-(3,3-dimethylbutanoyl)-2,5-dimethylpiperazin-1-yl]-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carbonitrile has a molecular weight of 499.54 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S,5R)-4-(3,3-dimethylbutanoyl)-2,5-dimethylpiperazin-1-yl]-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 172538662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).