[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone

C29H26F3N9O — CID 119098962

IUPAC[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4cnn5cccnc45)CC3)nc2)c1
InChIInChI=1S/C29H26F3N9O/c1-18-13-23(38-26(14-18)39-25-15-20(5-9-33-25)29(30,31)32)19-3-4-24(35-16-19)37-21-6-11-40(12-7-21)28(42)22-17-36-41-10-2-8-34-27(22)41/h2-5,8-10,13-17,21H,6-7,11-12H2,1H3,(H,35,37)(H,33,38,39)
InChIKeyJHDOSYFCSSSEKL-UHFFFAOYSA-N
MW573.58 g/mol
LogP5.37
Rot. Bonds6

About [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone

[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone (PubChem CID 119098962) has the molecular formula C29H26F3N9O and a molecular weight of 573.58 g/mol. Its IUPAC name is [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone.

Molecular Properties

Compound Name[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
PubChem CID119098962
Molecular FormulaC29H26F3N9O
Molecular Weight573.58 g/mol
Exact Mass573.22
IUPAC Name[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4cnn5cccnc45)CC3)nc2)c1
InChIInChI=1S/C29H26F3N9O/c1-18-13-23(38-26(14-18)39-25-15-20(5-9-33-25)29(30,31)32)19-3-4-24(35-16-19)37-21-6-11-40(12-7-21)28(42)22-17-36-41-10-2-8-34-27(22)41/h2-5,8-10,13-17,21H,6-7,11-12H2,1H3,(H,35,37)(H,33,38,39)
InChIKeyJHDOSYFCSSSEKL-UHFFFAOYSA-N
XLogP5.37
TPSA113.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.58
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone?
The IUPAC name of [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone (CID 119098962) is [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone.
What is the SMILES notation for [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone?
The canonical SMILES for [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4cnn5cccnc45)CC3)nc2)c1.
What is the InChIKey of [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone?
The InChIKey is JHDOSYFCSSSEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N9O/c1-18-13-23(38-26(14-18)39-25-15-20(5-9-33-25)29(30,31)32)19-3-4-24(35-16-19)37-21-6-11-40(12-7-21)28(42)22-17-36-41-10-2-8-34-27(22)41/h2-5,8-10,13-17,21H,6-7,11-12H2,1H3,(H,35,37)(H,33,38,39).
What are the key properties of [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone?
[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone has a molecular weight of 573.58 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone is sourced from PubChem (CID 119098962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).