N-[5-[(2R)-3,3-difluorobutan-2-yl]-6-[6-[(3S)-3-methylpiperazin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]acetamide

C21H25F5N6O — CID 178042009

IUPACN-[5-[(2R)-3,3-difluorobutan-2-yl]-6-[6-[(3S)-3-methylpiperazin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]acetamide
SMILESCC(=O)Nc1ncnc(-c2cc(C(F)(F)F)cc(N3CCN[C@@H](C)C3)n2)c1[C@@H](C)C(C)(F)F
InChIInChI=1S/C21H25F5N6O/c1-11-9-32(6-5-27-11)16-8-14(21(24,25)26)7-15(31-16)18-17(12(2)20(4,22)23)19(29-10-28-18)30-13(3)33/h7-8,10-12,27H,5-6,9H2,1-4H3,(H,28,29,30,33)/t11-,12+/m0/s1
InChIKeyQRYWECGEXKEJJE-NWDGAFQWSA-N
MW472.46 g/mol
LogP4.07
Rot. Bonds5

About N-[5-[(2R)-3,3-difluorobutan-2-yl]-6-[6-[(3S)-3-methylpiperazin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]acetamide

N-[5-[(2R)-3,3-difluorobutan-2-yl]-6-[6-[(3S)-3-methylpiperazin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]acetamide (PubChem CID 178042009) has the molecular formula C21H25F5N6O and a molecular weight of 472.46 g/mol. Its IUPAC name is N-[5-[(2R)-3,3-difluorobutan-2-yl]-6-[6-[(3S)-3-methylpiperazin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[5-[(2R)-3,3-difluorobutan-2-yl]-6-[6-[(3S)-3-methylpiperazin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]acetamide
PubChem CID178042009
Molecular FormulaC21H25F5N6O
Molecular Weight472.46 g/mol
Exact Mass472.20
IUPAC NameN-[5-[(2R)-3,3-difluorobutan-2-yl]-6-[6-[(3S)-3-methylpiperazin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]acetamide
SMILESCC(=O)Nc1ncnc(-c2cc(C(F)(F)F)cc(N3CCN[C@@H](C)C3)n2)c1[C@@H](C)C(C)(F)F
InChIInChI=1S/C21H25F5N6O/c1-11-9-32(6-5-27-11)16-8-14(21(24,25)26)7-15(31-16)18-17(12(2)20(4,22)23)19(29-10-28-18)30-13(3)33/h7-8,10-12,27H,5-6,9H2,1-4H3,(H,28,29,30,33)/t11-,12+/m0/s1
InChIKeyQRYWECGEXKEJJE-NWDGAFQWSA-N
XLogP4.07
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.46
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[5-[(2R)-3,3-difluorobutan-2-yl]-6-[6-[(3S)-3-methylpiperazin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3S)-1-[6-[2-acetamido-3-[(2R)-1,1-difluoro-1-phosphanylpropan-2-yl]-4-pyridinyl]-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]acetamide
CID 178042234
(4R)-4-(difluoromethyl)-5-[6-[(3S)-3-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 178041432
(4R)-4-(1,1-difluoroethyl)-5-[4-(difluoromethyl)-6-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 178041509
(4R)-4-ethyl-5-[6-piperazin-1-yl-4-(trifluoromethyl)-2-pyridinyl]-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 178042327
5-[4-(1,1-difluoroethyl)-6-(3-methylpiperazin-1-yl)-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
CID 178041601
(4R)-4-(1,1-difluoroethyl)-5-[6-(3-oxopiperazin-1-yl)-4-(trifluoromethyl)-2-pyridinyl]-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 178042270
5-[4-(2-fluoro-3-methylbutan-2-yl)-6-(3-methylpiperazin-1-yl)-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
CID 178041710
(4R)-5-[4-(1,1-difluoroethyl)-6-piperazin-1-yl-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 178042363
(4R)-5-[4-(2-fluoropropan-2-yl)-6-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
CID 178042408
(4R)-5-[6-[(4aS,7aR)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazin-4-yl]-4-(trifluoromethyl)-2-pyridinyl]-4-(difluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 178041972
1-[3-chloro-5-(trifluoromethyl)phenyl]-3-methylpiperazine
CID 116700925
4-(3-methylpiperazin-1-yl)-6-propan-2-yloxypyrimidine
CID 66331198

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2R)-3,3-difluorobutan-2-yl]-6-[6-[(3S)-3-methylpiperazin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]acetamide?
The IUPAC name of N-[5-[(2R)-3,3-difluorobutan-2-yl]-6-[6-[(3S)-3-methylpiperazin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]acetamide (CID 178042009) is N-[5-[(2R)-3,3-difluorobutan-2-yl]-6-[6-[(3S)-3-methylpiperazin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]acetamide.
What is the SMILES notation for N-[5-[(2R)-3,3-difluorobutan-2-yl]-6-[6-[(3S)-3-methylpiperazin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]acetamide?
The canonical SMILES for N-[5-[(2R)-3,3-difluorobutan-2-yl]-6-[6-[(3S)-3-methylpiperazin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]acetamide is CC(=O)Nc1ncnc(-c2cc(C(F)(F)F)cc(N3CCN[C@@H](C)C3)n2)c1[C@@H](C)C(C)(F)F.
What is the InChIKey of N-[5-[(2R)-3,3-difluorobutan-2-yl]-6-[6-[(3S)-3-methylpiperazin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]acetamide?
The InChIKey is QRYWECGEXKEJJE-NWDGAFQWSA-N. The full InChI is InChI=1S/C21H25F5N6O/c1-11-9-32(6-5-27-11)16-8-14(21(24,25)26)7-15(31-16)18-17(12(2)20(4,22)23)19(29-10-28-18)30-13(3)33/h7-8,10-12,27H,5-6,9H2,1-4H3,(H,28,29,30,33)/t11-,12+/m0/s1.
What are the key properties of N-[5-[(2R)-3,3-difluorobutan-2-yl]-6-[6-[(3S)-3-methylpiperazin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]acetamide?
N-[5-[(2R)-3,3-difluorobutan-2-yl]-6-[6-[(3S)-3-methylpiperazin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]acetamide has a molecular weight of 472.46 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2R)-3,3-difluorobutan-2-yl]-6-[6-[(3S)-3-methylpiperazin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]acetamide is sourced from PubChem (CID 178042009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).