N-(3-amino-3-oxopropyl)-6-[2-(2,4-difluorophenyl)ethyl]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxamide

C22H18F5N5O2 — CID 159515689

IUPACN-(3-amino-3-oxopropyl)-6-[2-(2,4-difluorophenyl)ethyl]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxamide
SMILESNC(=O)CCNC(=O)c1cc(CCc2ccc(F)cc2F)nc(-c2cncc(C(F)(F)F)c2)n1
InChIInChI=1S/C22H18F5N5O2/c23-15-3-1-12(17(24)8-15)2-4-16-9-18(21(34)30-6-5-19(28)33)32-20(31-16)13-7-14(11-29-10-13)22(25,26)27/h1,3,7-11H,2,4-6H2,(H2,28,33)(H,30,34)
InChIKeyMBDXXDQRWYCYMU-UHFFFAOYSA-N
MW479.41 g/mol
LogP3.23
Rot. Bonds8

About N-(3-amino-3-oxopropyl)-6-[2-(2,4-difluorophenyl)ethyl]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxamide

N-(3-amino-3-oxopropyl)-6-[2-(2,4-difluorophenyl)ethyl]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxamide (PubChem CID 159515689) has the molecular formula C22H18F5N5O2 and a molecular weight of 479.41 g/mol. Its IUPAC name is N-(3-amino-3-oxopropyl)-6-[2-(2,4-difluorophenyl)ethyl]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-amino-3-oxopropyl)-6-[2-(2,4-difluorophenyl)ethyl]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxamide
PubChem CID159515689
Molecular FormulaC22H18F5N5O2
Molecular Weight479.41 g/mol
Exact Mass479.14
IUPAC NameN-(3-amino-3-oxopropyl)-6-[2-(2,4-difluorophenyl)ethyl]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxamide
SMILESNC(=O)CCNC(=O)c1cc(CCc2ccc(F)cc2F)nc(-c2cncc(C(F)(F)F)c2)n1
InChIInChI=1S/C22H18F5N5O2/c23-15-3-1-12(17(24)8-15)2-4-16-9-18(21(34)30-6-5-19(28)33)32-20(31-16)13-7-14(11-29-10-13)22(25,26)27/h1,3,7-11H,2,4-6H2,(H2,28,33)(H,30,34)
InChIKeyMBDXXDQRWYCYMU-UHFFFAOYSA-N
XLogP3.23
TPSA110.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.41
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[6-[2-(2,4-difluorophenyl)ethyl]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carbonyl]piperidine-3-carboxamide
CID 160547920
6-[(2,4-difluorophenyl)methylamino]-N-(2-pyridin-3-ylethyl)-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxamide
CID 71204123
6-[(2,4-difluorophenyl)methylamino]-N,N-dimethyl-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxamide
CID 71185926
6-(2,4-difluoro-N-methylanilino)-N-[2-(dimethylamino)ethyl]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxamide
CID 90315127
6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxylic acid;methylurea
CID 71186154
1-[3-[[6-[2-(2,4-difluorophenyl)ethyl]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 157466348
N-[5-[6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-5-oxopentyl]acetamide
CID 159334303
6-[(2,4-difluorophenyl)methylamino]-N-(1-methylpiperidin-4-yl)-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxamide
CID 71204103
3-[1-[6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]ethenylamino]-1-morpholin-4-ylpropan-1-one
CID 144502053
N-(2-acetamidoethyl)-6-[(3-fluoro-2-pyridinyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxamide
CID 90328469
N-[(2,4-difluorophenyl)methyl]-6-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-amine
CID 90314961
1-[6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]piperidine-4-carboxamide;ethane
CID 144502049

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-oxopropyl)-6-[2-(2,4-difluorophenyl)ethyl]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxamide?
The IUPAC name of N-(3-amino-3-oxopropyl)-6-[2-(2,4-difluorophenyl)ethyl]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxamide (CID 159515689) is N-(3-amino-3-oxopropyl)-6-[2-(2,4-difluorophenyl)ethyl]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxamide.
What is the SMILES notation for N-(3-amino-3-oxopropyl)-6-[2-(2,4-difluorophenyl)ethyl]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxamide?
The canonical SMILES for N-(3-amino-3-oxopropyl)-6-[2-(2,4-difluorophenyl)ethyl]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxamide is NC(=O)CCNC(=O)c1cc(CCc2ccc(F)cc2F)nc(-c2cncc(C(F)(F)F)c2)n1.
What is the InChIKey of N-(3-amino-3-oxopropyl)-6-[2-(2,4-difluorophenyl)ethyl]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxamide?
The InChIKey is MBDXXDQRWYCYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F5N5O2/c23-15-3-1-12(17(24)8-15)2-4-16-9-18(21(34)30-6-5-19(28)33)32-20(31-16)13-7-14(11-29-10-13)22(25,26)27/h1,3,7-11H,2,4-6H2,(H2,28,33)(H,30,34).
What are the key properties of N-(3-amino-3-oxopropyl)-6-[2-(2,4-difluorophenyl)ethyl]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxamide?
N-(3-amino-3-oxopropyl)-6-[2-(2,4-difluorophenyl)ethyl]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxamide has a molecular weight of 479.41 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-oxopropyl)-6-[2-(2,4-difluorophenyl)ethyl]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 159515689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).