1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]fluoren-9-one

C36H29F3N6O2 — CID 119098968

IUPAC1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]fluoren-9-one
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4cccc5c4C(=O)c4ccccc4-5)CC3)nc2)c1
InChIInChI=1S/C36H29F3N6O2/c1-21-17-29(43-32(18-21)44-31-19-23(11-14-40-31)36(37,38)39)22-9-10-30(41-20-22)42-24-12-15-45(16-13-24)35(47)28-8-4-7-26-25-5-2-3-6-27(25)34(46)33(26)28/h2-11,14,17-20,24H,12-13,15-16H2,1H3,(H,41,42)(H,40,43,44)
InChIKeyDBSGKYQPZGYKMA-UHFFFAOYSA-N
MW634.66 g/mol
LogP7.54
Rot. Bonds6

About 1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]fluoren-9-one

1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]fluoren-9-one (PubChem CID 119098968) has the molecular formula C36H29F3N6O2 and a molecular weight of 634.66 g/mol. Its IUPAC name is 1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]fluoren-9-one.

Molecular Properties

Compound Name1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]fluoren-9-one
PubChem CID119098968
Molecular FormulaC36H29F3N6O2
Molecular Weight634.66 g/mol
Exact Mass634.23
IUPAC Name1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]fluoren-9-one
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4cccc5c4C(=O)c4ccccc4-5)CC3)nc2)c1
InChIInChI=1S/C36H29F3N6O2/c1-21-17-29(43-32(18-21)44-31-19-23(11-14-40-31)36(37,38)39)22-9-10-30(41-20-22)42-24-12-15-45(16-13-24)35(47)28-8-4-7-26-25-5-2-3-6-27(25)34(46)33(26)28/h2-11,14,17-20,24H,12-13,15-16H2,1H3,(H,41,42)(H,40,43,44)
InChIKeyDBSGKYQPZGYKMA-UHFFFAOYSA-N
XLogP7.54
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.66
LogP ≤ 57.54
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]piperidine-1-carbonyl]fluoren-9-one?
The IUPAC name of 1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]fluoren-9-one (CID 119098968) is 1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]fluoren-9-one.
What is the SMILES notation for 1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]fluoren-9-one?
The canonical SMILES for 1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]fluoren-9-one is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4cccc5c4C(=O)c4ccccc4-5)CC3)nc2)c1.
What is the InChIKey of 1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]fluoren-9-one?
The InChIKey is DBSGKYQPZGYKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29F3N6O2/c1-21-17-29(43-32(18-21)44-31-19-23(11-14-40-31)36(37,38)39)22-9-10-30(41-20-22)42-24-12-15-45(16-13-24)35(47)28-8-4-7-26-25-5-2-3-6-27(25)34(46)33(26)28/h2-11,14,17-20,24H,12-13,15-16H2,1H3,(H,41,42)(H,40,43,44).
What are the key properties of 1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]fluoren-9-one?
1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]fluoren-9-one has a molecular weight of 634.66 g/mol, XLogP of 7.54, 6 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]piperidine-1-carbonyl]fluoren-9-one is sourced from PubChem (CID 119098968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).