7-chloro-3-(3,5-dimethylphenyl)-2-oxo-4-[2-[(2S)-piperidin-2-yl]ethoxy]-N-pyrimidin-4-yl-1H-quinoline-6-carboxamide;2,2,2-trifluoroacetic acid

C31H31ClF3N5O5 — CID 71454430

IUPAC7-chloro-3-(3,5-dimethylphenyl)-2-oxo-4-[2-[(2S)-piperidin-2-yl]ethoxy]-N-pyrimidin-4-yl-1H-quinoline-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(C)cc(-c2c(OCC[C@@H]3CCCCN3)c3cc(C(=O)Nc4ccncn4)c(Cl)cc3[nH]c2=O)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H30ClN5O3.C2HF3O2/c1-17-11-18(2)13-19(12-17)26-27(38-10-7-20-5-3-4-8-32-20)22-14-21(23(30)15-24(22)34-29(26)37)28(36)35-25-6-9-31-16-33-25;3-2(4,5)1(6)7/h6,9,11-16,20,32H,3-5,7-8,10H2,1-2H3,(H,34,37)(H,31,33,35,36);(H,6,7)/t20-;/m0./s1
InChIKeyMFANLYVPLJWIPP-BDQAORGHSA-N
MW646.07 g/mol
LogP6.05
Rot. Bonds7

About 7-chloro-3-(3,5-dimethylphenyl)-2-oxo-4-[2-[(2S)-piperidin-2-yl]ethoxy]-N-pyrimidin-4-yl-1H-quinoline-6-carboxamide;2,2,2-trifluoroacetic acid

7-chloro-3-(3,5-dimethylphenyl)-2-oxo-4-[2-[(2S)-piperidin-2-yl]ethoxy]-N-pyrimidin-4-yl-1H-quinoline-6-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 71454430) has the molecular formula C31H31ClF3N5O5 and a molecular weight of 646.07 g/mol. Its IUPAC name is 7-chloro-3-(3,5-dimethylphenyl)-2-oxo-4-[2-[(2S)-piperidin-2-yl]ethoxy]-N-pyrimidin-4-yl-1H-quinoline-6-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-chloro-3-(3,5-dimethylphenyl)-2-oxo-4-[2-[(2S)-piperidin-2-yl]ethoxy]-N-pyrimidin-4-yl-1H-quinoline-6-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID71454430
Molecular FormulaC31H31ClF3N5O5
Molecular Weight646.07 g/mol
Exact Mass645.20
IUPAC Name7-chloro-3-(3,5-dimethylphenyl)-2-oxo-4-[2-[(2S)-piperidin-2-yl]ethoxy]-N-pyrimidin-4-yl-1H-quinoline-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(C)cc(-c2c(OCC[C@@H]3CCCCN3)c3cc(C(=O)Nc4ccncn4)c(Cl)cc3[nH]c2=O)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H30ClN5O3.C2HF3O2/c1-17-11-18(2)13-19(12-17)26-27(38-10-7-20-5-3-4-8-32-20)22-14-21(23(30)15-24(22)34-29(26)37)28(36)35-25-6-9-31-16-33-25;3-2(4,5)1(6)7/h6,9,11-16,20,32H,3-5,7-8,10H2,1-2H3,(H,34,37)(H,31,33,35,36);(H,6,7)/t20-;/m0./s1
InChIKeyMFANLYVPLJWIPP-BDQAORGHSA-N
XLogP6.05
TPSA146.30 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.07
LogP ≤ 56.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-(3,5-dimethylphenyl)-2-oxo-4-[2-[(2S)-piperidin-2-yl]ethoxy]-N-pyrimidin-4-yl-1H-quinoline-6-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-chloro-3-(3,5-dimethylphenyl)-2-oxo-4-[2-[(2S)-piperidin-2-yl]ethoxy]-N-pyrimidin-4-yl-1H-quinoline-6-carboxamide;2,2,2-trifluoroacetic acid (CID 71454430) is 7-chloro-3-(3,5-dimethylphenyl)-2-oxo-4-[2-[(2S)-piperidin-2-yl]ethoxy]-N-pyrimidin-4-yl-1H-quinoline-6-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-chloro-3-(3,5-dimethylphenyl)-2-oxo-4-[2-[(2S)-piperidin-2-yl]ethoxy]-N-pyrimidin-4-yl-1H-quinoline-6-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-chloro-3-(3,5-dimethylphenyl)-2-oxo-4-[2-[(2S)-piperidin-2-yl]ethoxy]-N-pyrimidin-4-yl-1H-quinoline-6-carboxamide;2,2,2-trifluoroacetic acid is Cc1cc(C)cc(-c2c(OCC[C@@H]3CCCCN3)c3cc(C(=O)Nc4ccncn4)c(Cl)cc3[nH]c2=O)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 7-chloro-3-(3,5-dimethylphenyl)-2-oxo-4-[2-[(2S)-piperidin-2-yl]ethoxy]-N-pyrimidin-4-yl-1H-quinoline-6-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is MFANLYVPLJWIPP-BDQAORGHSA-N. The full InChI is InChI=1S/C29H30ClN5O3.C2HF3O2/c1-17-11-18(2)13-19(12-17)26-27(38-10-7-20-5-3-4-8-32-20)22-14-21(23(30)15-24(22)34-29(26)37)28(36)35-25-6-9-31-16-33-25;3-2(4,5)1(6)7/h6,9,11-16,20,32H,3-5,7-8,10H2,1-2H3,(H,34,37)(H,31,33,35,36);(H,6,7)/t20-;/m0./s1.
What are the key properties of 7-chloro-3-(3,5-dimethylphenyl)-2-oxo-4-[2-[(2S)-piperidin-2-yl]ethoxy]-N-pyrimidin-4-yl-1H-quinoline-6-carboxamide;2,2,2-trifluoroacetic acid?
7-chloro-3-(3,5-dimethylphenyl)-2-oxo-4-[2-[(2S)-piperidin-2-yl]ethoxy]-N-pyrimidin-4-yl-1H-quinoline-6-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 646.07 g/mol, XLogP of 6.05, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-(3,5-dimethylphenyl)-2-oxo-4-[2-[(2S)-piperidin-2-yl]ethoxy]-N-pyrimidin-4-yl-1H-quinoline-6-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71454430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).