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

C32H33F3N8O — CID 119098987

IUPAC[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(3-pyrazolidin-3-ylphenyl)methanone
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4cccc(C5CCNN5)c4)CC3)nc2)c1
InChIInChI=1S/C32H33F3N8O/c1-20-15-27(40-30(16-20)41-29-18-24(7-11-36-29)32(33,34)35)23-5-6-28(37-19-23)39-25-9-13-43(14-10-25)31(44)22-4-2-3-21(17-22)26-8-12-38-42-26/h2-7,11,15-19,25-26,38,42H,8-10,12-14H2,1H3,(H,37,39)(H,36,40,41)
InChIKeyBKSQHGYUKYYGCX-UHFFFAOYSA-N
MW602.67 g/mol
LogP5.87
Rot. Bonds7

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

[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(3-pyrazolidin-3-ylphenyl)methanone (PubChem CID 119098987) has the molecular formula C32H33F3N8O and a molecular weight of 602.67 g/mol. Its IUPAC name is [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(3-pyrazolidin-3-ylphenyl)methanone.

Molecular Properties

Compound Name[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(3-pyrazolidin-3-ylphenyl)methanone
PubChem CID119098987
Molecular FormulaC32H33F3N8O
Molecular Weight602.67 g/mol
Exact Mass602.27
IUPAC Name[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(3-pyrazolidin-3-ylphenyl)methanone
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4cccc(C5CCNN5)c4)CC3)nc2)c1
InChIInChI=1S/C32H33F3N8O/c1-20-15-27(40-30(16-20)41-29-18-24(7-11-36-29)32(33,34)35)23-5-6-28(37-19-23)39-25-9-13-43(14-10-25)31(44)22-4-2-3-21(17-22)26-8-12-38-42-26/h2-7,11,15-19,25-26,38,42H,8-10,12-14H2,1H3,(H,37,39)(H,36,40,41)
InChIKeyBKSQHGYUKYYGCX-UHFFFAOYSA-N
XLogP5.87
TPSA107.10 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.67
LogP ≤ 55.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(3-pyrazolidin-3-ylphenyl)methanone with MolForge

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Related Compounds

CID 66836490
CID 66836490
CID 71458712
CID 71458712
CID 119098927
CID 119098927
CID 119098929
CID 119098929
CID 119099002
CID 119099002
CID 119099014
CID 119099014
CID 71462238
CID 71462238
CID 89748277
CID 89748277
CID 71003456
CID 71003456
CID 118282369
CID 118282369
CID 119098926
CID 119098926
CID 119098928
CID 119098928

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]-(3-pyrazolidin-3-ylphenyl)methanone?
The IUPAC name of [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(3-pyrazolidin-3-ylphenyl)methanone (CID 119098987) is [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(3-pyrazolidin-3-ylphenyl)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]-(3-pyrazolidin-3-ylphenyl)methanone?
The canonical SMILES for [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(3-pyrazolidin-3-ylphenyl)methanone is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4cccc(C5CCNN5)c4)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]-(3-pyrazolidin-3-ylphenyl)methanone?
The InChIKey is BKSQHGYUKYYGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N8O/c1-20-15-27(40-30(16-20)41-29-18-24(7-11-36-29)32(33,34)35)23-5-6-28(37-19-23)39-25-9-13-43(14-10-25)31(44)22-4-2-3-21(17-22)26-8-12-38-42-26/h2-7,11,15-19,25-26,38,42H,8-10,12-14H2,1H3,(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]-(3-pyrazolidin-3-ylphenyl)methanone?
[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(3-pyrazolidin-3-ylphenyl)methanone has a molecular weight of 602.67 g/mol, XLogP of 5.87, 7 rotatable bonds, 4 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]-(3-pyrazolidin-3-ylphenyl)methanone is sourced from PubChem (CID 119098987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).