[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(2-phenylpyrazol-3-yl)methanone

C32H29F3N8O — CID 119098957

IUPAC[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(2-phenylpyrazol-3-yl)methanone
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4ccnn4-c4ccccc4)CC3)nc2)c1
InChIInChI=1S/C32H29F3N8O/c1-21-17-26(40-30(18-21)41-29-19-23(9-13-36-29)32(33,34)35)22-7-8-28(37-20-22)39-24-11-15-42(16-12-24)31(44)27-10-14-38-43(27)25-5-3-2-4-6-25/h2-10,13-14,17-20,24H,11-12,15-16H2,1H3,(H,37,39)(H,36,40,41)
InChIKeyINNGQGXLUGUZIU-UHFFFAOYSA-N
MW598.63 g/mol
LogP6.51
Rot. Bonds7

About [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(2-phenylpyrazol-3-yl)methanone

[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(2-phenylpyrazol-3-yl)methanone (PubChem CID 119098957) has the molecular formula C32H29F3N8O and a molecular weight of 598.63 g/mol. Its IUPAC name is [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(2-phenylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(2-phenylpyrazol-3-yl)methanone
PubChem CID119098957
Molecular FormulaC32H29F3N8O
Molecular Weight598.63 g/mol
Exact Mass598.24
IUPAC Name[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(2-phenylpyrazol-3-yl)methanone
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4ccnn4-c4ccccc4)CC3)nc2)c1
InChIInChI=1S/C32H29F3N8O/c1-21-17-26(40-30(18-21)41-29-19-23(9-13-36-29)32(33,34)35)22-7-8-28(37-20-22)39-24-11-15-42(16-12-24)31(44)27-10-14-38-43(27)25-5-3-2-4-6-25/h2-10,13-14,17-20,24H,11-12,15-16H2,1H3,(H,37,39)(H,36,40,41)
InChIKeyINNGQGXLUGUZIU-UHFFFAOYSA-N
XLogP6.51
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.63
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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]-(2-phenylpyrazol-3-yl)methanone?
The IUPAC name of [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(2-phenylpyrazol-3-yl)methanone (CID 119098957) is [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(2-phenylpyrazol-3-yl)methanone.
What is the SMILES notation for [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(2-phenylpyrazol-3-yl)methanone?
The canonical SMILES for [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(2-phenylpyrazol-3-yl)methanone is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4ccnn4-c4ccccc4)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]-(2-phenylpyrazol-3-yl)methanone?
The InChIKey is INNGQGXLUGUZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F3N8O/c1-21-17-26(40-30(18-21)41-29-19-23(9-13-36-29)32(33,34)35)22-7-8-28(37-20-22)39-24-11-15-42(16-12-24)31(44)27-10-14-38-43(27)25-5-3-2-4-6-25/h2-10,13-14,17-20,24H,11-12,15-16H2,1H3,(H,37,39)(H,36,40,41).
What are the key properties of [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(2-phenylpyrazol-3-yl)methanone?
[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(2-phenylpyrazol-3-yl)methanone has a molecular weight of 598.63 g/mol, XLogP of 6.51, 7 rotatable bonds, 2 hydrogen bond donors, and 8 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]-(2-phenylpyrazol-3-yl)methanone is sourced from PubChem (CID 119098957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).