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

C32H27F4N7O — CID 71003456

IUPAC(6-fluoroquinolin-3-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4cnc5ccc(F)cc5c4)CC3)nc2)c1
InChIInChI=1S/C32H27F4N7O/c1-19-12-27(41-30(13-19)42-29-16-23(6-9-37-29)32(34,35)36)20-2-5-28(39-17-20)40-25-7-10-43(11-8-25)31(44)22-14-21-15-24(33)3-4-26(21)38-18-22/h2-6,9,12-18,25H,7-8,10-11H2,1H3,(H,39,40)(H,37,41,42)
InChIKeyOIXAGTRNCLMEPN-UHFFFAOYSA-N
MW601.61 g/mol
LogP7.01
Rot. Bonds6

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

(6-fluoroquinolin-3-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone (PubChem CID 71003456) has the molecular formula C32H27F4N7O and a molecular weight of 601.61 g/mol. Its IUPAC name is (6-fluoroquinolin-3-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(6-fluoroquinolin-3-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone
PubChem CID71003456
Molecular FormulaC32H27F4N7O
Molecular Weight601.61 g/mol
Exact Mass601.22
IUPAC Name(6-fluoroquinolin-3-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4cnc5ccc(F)cc5c4)CC3)nc2)c1
InChIInChI=1S/C32H27F4N7O/c1-19-12-27(41-30(13-19)42-29-16-23(6-9-37-29)32(34,35)36)20-2-5-28(39-17-20)40-25-7-10-43(11-8-25)31(44)22-14-21-15-24(33)3-4-26(21)38-18-22/h2-6,9,12-18,25H,7-8,10-11H2,1H3,(H,39,40)(H,37,41,42)
InChIKeyOIXAGTRNCLMEPN-UHFFFAOYSA-N
XLogP7.01
TPSA95.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.61
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (6-fluoroquinolin-3-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone?
The IUPAC name of (6-fluoroquinolin-3-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone (CID 71003456) is (6-fluoroquinolin-3-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone.
What is the SMILES notation for (6-fluoroquinolin-3-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone?
The canonical SMILES for (6-fluoroquinolin-3-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4cnc5ccc(F)cc5c4)CC3)nc2)c1.
What is the InChIKey of (6-fluoroquinolin-3-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone?
The InChIKey is OIXAGTRNCLMEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F4N7O/c1-19-12-27(41-30(13-19)42-29-16-23(6-9-37-29)32(34,35)36)20-2-5-28(39-17-20)40-25-7-10-43(11-8-25)31(44)22-14-21-15-24(33)3-4-26(21)38-18-22/h2-6,9,12-18,25H,7-8,10-11H2,1H3,(H,39,40)(H,37,41,42).
What are the key properties of (6-fluoroquinolin-3-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone?
(6-fluoroquinolin-3-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone has a molecular weight of 601.61 g/mol, XLogP of 7.01, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-fluoroquinolin-3-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone is sourced from PubChem (CID 71003456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).