2-[3-chloro-5-(trifluoromethyl)anilino]-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide

C20H20ClF3N6O — CID 77451668

IUPAC2-[3-chloro-5-(trifluoromethyl)anilino]-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
SMILESO=C(CNc1cc(Cl)cc(C(F)(F)F)c1)NC1CCCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C20H20ClF3N6O/c21-13-6-12(20(22,23)24)7-15(8-13)26-9-17(31)29-14-2-1-5-30(10-14)19-16-3-4-25-18(16)27-11-28-19/h3-4,6-8,11,14,26H,1-2,5,9-10H2,(H,29,31)(H,25,27,28)
InChIKeyNOPGKAAZRJTLHA-UHFFFAOYSA-N
MW452.87 g/mol
LogP3.83
Rot. Bonds5

About 2-[3-chloro-5-(trifluoromethyl)anilino]-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide

2-[3-chloro-5-(trifluoromethyl)anilino]-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide (PubChem CID 77451668) has the molecular formula C20H20ClF3N6O and a molecular weight of 452.87 g/mol. Its IUPAC name is 2-[3-chloro-5-(trifluoromethyl)anilino]-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide.

Molecular Properties

Compound Name2-[3-chloro-5-(trifluoromethyl)anilino]-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
PubChem CID77451668
Molecular FormulaC20H20ClF3N6O
Molecular Weight452.87 g/mol
Exact Mass452.13
IUPAC Name2-[3-chloro-5-(trifluoromethyl)anilino]-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
SMILESO=C(CNc1cc(Cl)cc(C(F)(F)F)c1)NC1CCCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C20H20ClF3N6O/c21-13-6-12(20(22,23)24)7-15(8-13)26-9-17(31)29-14-2-1-5-30(10-14)19-16-3-4-25-18(16)27-11-28-19/h3-4,6-8,11,14,26H,1-2,5,9-10H2,(H,29,31)(H,25,27,28)
InChIKeyNOPGKAAZRJTLHA-UHFFFAOYSA-N
XLogP3.83
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.87
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 67969330
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CID 162366980
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CID 24993162
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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-(trifluoromethyl)anilino]-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide?
The IUPAC name of 2-[3-chloro-5-(trifluoromethyl)anilino]-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide (CID 77451668) is 2-[3-chloro-5-(trifluoromethyl)anilino]-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide.
What is the SMILES notation for 2-[3-chloro-5-(trifluoromethyl)anilino]-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide?
The canonical SMILES for 2-[3-chloro-5-(trifluoromethyl)anilino]-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide is O=C(CNc1cc(Cl)cc(C(F)(F)F)c1)NC1CCCN(c2ncnc3[nH]ccc23)C1.
What is the InChIKey of 2-[3-chloro-5-(trifluoromethyl)anilino]-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide?
The InChIKey is NOPGKAAZRJTLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3N6O/c21-13-6-12(20(22,23)24)7-15(8-13)26-9-17(31)29-14-2-1-5-30(10-14)19-16-3-4-25-18(16)27-11-28-19/h3-4,6-8,11,14,26H,1-2,5,9-10H2,(H,29,31)(H,25,27,28).
What are the key properties of 2-[3-chloro-5-(trifluoromethyl)anilino]-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide?
2-[3-chloro-5-(trifluoromethyl)anilino]-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide has a molecular weight of 452.87 g/mol, XLogP of 3.83, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-5-(trifluoromethyl)anilino]-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide is sourced from PubChem (CID 77451668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).