4-[(4S)-2-imino-4-pyrrolidin-1-ylpentyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride

C32H34ClF3N8O — CID 174517084

IUPAC4-[(4S)-2-imino-4-pyrrolidin-1-ylpentyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride
SMILESCl.[H]/N=C(/Cc1ccc(C(=O)Nc2ccc(C)c(Nc3nccc(-c4cncnc4)n3)c2)cc1C(F)(F)F)C[C@H](C)N1CCCC1
InChIInChI=1S/C32H33F3N8O.ClH/c1-20-5-8-26(16-29(20)42-31-39-10-9-28(41-31)24-17-37-19-38-18-24)40-30(44)23-7-6-22(27(15-23)32(33,34)35)14-25(36)13-21(2)43-11-3-4-12-43;/h5-10,15-19,21,36H,3-4,11-14H2,1-2H3,(H,40,44)(H,39,41,42);1H/b36-25+;/t21-;/m0./s1
InChIKeyQALWABWBFAIYAB-JWXBGIRSSA-N
MW639.13 g/mol
LogP7.12
Rot. Bonds10

About 4-[(4S)-2-imino-4-pyrrolidin-1-ylpentyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride

4-[(4S)-2-imino-4-pyrrolidin-1-ylpentyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride (PubChem CID 174517084) has the molecular formula C32H34ClF3N8O and a molecular weight of 639.13 g/mol. Its IUPAC name is 4-[(4S)-2-imino-4-pyrrolidin-1-ylpentyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride.

Molecular Properties

Compound Name4-[(4S)-2-imino-4-pyrrolidin-1-ylpentyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride
PubChem CID174517084
Molecular FormulaC32H34ClF3N8O
Molecular Weight639.13 g/mol
Exact Mass638.25
IUPAC Name4-[(4S)-2-imino-4-pyrrolidin-1-ylpentyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride
SMILESCl.[H]/N=C(/Cc1ccc(C(=O)Nc2ccc(C)c(Nc3nccc(-c4cncnc4)n3)c2)cc1C(F)(F)F)C[C@H](C)N1CCCC1
InChIInChI=1S/C32H33F3N8O.ClH/c1-20-5-8-26(16-29(20)42-31-39-10-9-28(41-31)24-17-37-19-38-18-24)40-30(44)23-7-6-22(27(15-23)32(33,34)35)14-25(36)13-21(2)43-11-3-4-12-43;/h5-10,15-19,21,36H,3-4,11-14H2,1-2H3,(H,40,44)(H,39,41,42);1H/b36-25+;/t21-;/m0./s1
InChIKeyQALWABWBFAIYAB-JWXBGIRSSA-N
XLogP7.12
TPSA119.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.13
LogP ≤ 57.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4S)-2-imino-4-pyrrolidin-1-ylpentyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride?
The IUPAC name of 4-[(4S)-2-imino-4-pyrrolidin-1-ylpentyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride (CID 174517084) is 4-[(4S)-2-imino-4-pyrrolidin-1-ylpentyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride.
What is the SMILES notation for 4-[(4S)-2-imino-4-pyrrolidin-1-ylpentyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride?
The canonical SMILES for 4-[(4S)-2-imino-4-pyrrolidin-1-ylpentyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride is Cl.[H]/N=C(/Cc1ccc(C(=O)Nc2ccc(C)c(Nc3nccc(-c4cncnc4)n3)c2)cc1C(F)(F)F)C[C@H](C)N1CCCC1.
What is the InChIKey of 4-[(4S)-2-imino-4-pyrrolidin-1-ylpentyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride?
The InChIKey is QALWABWBFAIYAB-JWXBGIRSSA-N. The full InChI is InChI=1S/C32H33F3N8O.ClH/c1-20-5-8-26(16-29(20)42-31-39-10-9-28(41-31)24-17-37-19-38-18-24)40-30(44)23-7-6-22(27(15-23)32(33,34)35)14-25(36)13-21(2)43-11-3-4-12-43;/h5-10,15-19,21,36H,3-4,11-14H2,1-2H3,(H,40,44)(H,39,41,42);1H/b36-25+;/t21-;/m0./s1.
What are the key properties of 4-[(4S)-2-imino-4-pyrrolidin-1-ylpentyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride?
4-[(4S)-2-imino-4-pyrrolidin-1-ylpentyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride has a molecular weight of 639.13 g/mol, XLogP of 7.12, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S)-2-imino-4-pyrrolidin-1-ylpentyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride is sourced from PubChem (CID 174517084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).