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

C29H28F3N7O — CID 119099002

IUPAC1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-pyridin-3-ylethanone
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)Cc4cccnc4)CC3)nc2)c1
InChIInChI=1S/C29H28F3N7O/c1-19-13-24(37-27(14-19)38-26-16-22(6-10-34-26)29(30,31)32)21-4-5-25(35-18-21)36-23-7-11-39(12-8-23)28(40)15-20-3-2-9-33-17-20/h2-6,9-10,13-14,16-18,23H,7-8,11-12,15H2,1H3,(H,35,36)(H,34,37,38)
InChIKeyRFMAIDCJDPQQKA-UHFFFAOYSA-N
MW547.59 g/mol
LogP5.65
Rot. Bonds7

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

1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-pyridin-3-ylethanone (PubChem CID 119099002) has the molecular formula C29H28F3N7O and a molecular weight of 547.59 g/mol. Its IUPAC name is 1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-pyridin-3-ylethanone.

Molecular Properties

Compound Name1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-pyridin-3-ylethanone
PubChem CID119099002
Molecular FormulaC29H28F3N7O
Molecular Weight547.59 g/mol
Exact Mass547.23
IUPAC Name1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-pyridin-3-ylethanone
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)Cc4cccnc4)CC3)nc2)c1
InChIInChI=1S/C29H28F3N7O/c1-19-13-24(37-27(14-19)38-26-16-22(6-10-34-26)29(30,31)32)21-4-5-25(35-18-21)36-23-7-11-39(12-8-23)28(40)15-20-3-2-9-33-17-20/h2-6,9-10,13-14,16-18,23H,7-8,11-12,15H2,1H3,(H,35,36)(H,34,37,38)
InChIKeyRFMAIDCJDPQQKA-UHFFFAOYSA-N
XLogP5.65
TPSA95.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.59
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-pyridin-3-ylethanone?
The IUPAC name of 1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-pyridin-3-ylethanone (CID 119099002) is 1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-pyridin-3-ylethanone.
What is the SMILES notation for 1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-pyridin-3-ylethanone?
The canonical SMILES for 1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-pyridin-3-ylethanone is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)Cc4cccnc4)CC3)nc2)c1.
What is the InChIKey of 1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-pyridin-3-ylethanone?
The InChIKey is RFMAIDCJDPQQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N7O/c1-19-13-24(37-27(14-19)38-26-16-22(6-10-34-26)29(30,31)32)21-4-5-25(35-18-21)36-23-7-11-39(12-8-23)28(40)15-20-3-2-9-33-17-20/h2-6,9-10,13-14,16-18,23H,7-8,11-12,15H2,1H3,(H,35,36)(H,34,37,38).
What are the key properties of 1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-pyridin-3-ylethanone?
1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-pyridin-3-ylethanone has a molecular weight of 547.59 g/mol, XLogP of 5.65, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-pyridin-3-ylethanone is sourced from PubChem (CID 119099002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).