1-[3-[[2-[[3-methyl-1-[(3R)-pyrrolidin-3-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one

C21H29F3N8O — CID 155270391

IUPAC1-[3-[[2-[[3-methyl-1-[(3R)-pyrrolidin-3-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one
SMILESCc1nn([C@@H]2CCNC2)cc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCCC2=O)n1
InChIInChI=1S/C21H29F3N8O/c1-14-17(13-32(30-14)15-6-8-25-11-15)28-20-27-12-16(21(22,23)24)19(29-20)26-7-4-10-31-9-3-2-5-18(31)33/h12-13,15,25H,2-11H2,1H3,(H2,26,27,28,29)/t15-/m1/s1
InChIKeyZHVYPOQCRMDFAK-OAHLLOKOSA-N
MW466.51 g/mol
LogP3.09
Rot. Bonds8

About 1-[3-[[2-[[3-methyl-1-[(3R)-pyrrolidin-3-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one

1-[3-[[2-[[3-methyl-1-[(3R)-pyrrolidin-3-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one (PubChem CID 155270391) has the molecular formula C21H29F3N8O and a molecular weight of 466.51 g/mol. Its IUPAC name is 1-[3-[[2-[[3-methyl-1-[(3R)-pyrrolidin-3-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one.

Molecular Properties

Compound Name1-[3-[[2-[[3-methyl-1-[(3R)-pyrrolidin-3-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one
PubChem CID155270391
Molecular FormulaC21H29F3N8O
Molecular Weight466.51 g/mol
Exact Mass466.24
IUPAC Name1-[3-[[2-[[3-methyl-1-[(3R)-pyrrolidin-3-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one
SMILESCc1nn([C@@H]2CCNC2)cc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCCC2=O)n1
InChIInChI=1S/C21H29F3N8O/c1-14-17(13-32(30-14)15-6-8-25-11-15)28-20-27-12-16(21(22,23)24)19(29-20)26-7-4-10-31-9-3-2-5-18(31)33/h12-13,15,25H,2-11H2,1H3,(H2,26,27,28,29)/t15-/m1/s1
InChIKeyZHVYPOQCRMDFAK-OAHLLOKOSA-N
XLogP3.09
TPSA100.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.51
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-[[3-methyl-1-[(3R)-pyrrolidin-3-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one?
The IUPAC name of 1-[3-[[2-[[3-methyl-1-[(3R)-pyrrolidin-3-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one (CID 155270391) is 1-[3-[[2-[[3-methyl-1-[(3R)-pyrrolidin-3-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one.
What is the SMILES notation for 1-[3-[[2-[[3-methyl-1-[(3R)-pyrrolidin-3-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one?
The canonical SMILES for 1-[3-[[2-[[3-methyl-1-[(3R)-pyrrolidin-3-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one is Cc1nn([C@@H]2CCNC2)cc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCCC2=O)n1.
What is the InChIKey of 1-[3-[[2-[[3-methyl-1-[(3R)-pyrrolidin-3-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one?
The InChIKey is ZHVYPOQCRMDFAK-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H29F3N8O/c1-14-17(13-32(30-14)15-6-8-25-11-15)28-20-27-12-16(21(22,23)24)19(29-20)26-7-4-10-31-9-3-2-5-18(31)33/h12-13,15,25H,2-11H2,1H3,(H2,26,27,28,29)/t15-/m1/s1.
What are the key properties of 1-[3-[[2-[[3-methyl-1-[(3R)-pyrrolidin-3-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one?
1-[3-[[2-[[3-methyl-1-[(3R)-pyrrolidin-3-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one has a molecular weight of 466.51 g/mol, XLogP of 3.09, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-[[3-methyl-1-[(3R)-pyrrolidin-3-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one is sourced from PubChem (CID 155270391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).