N-methyl-6-[4-[[(3S)-1-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]amino]cyclohexen-1-yl]pyridine-3-carboxamide

C29H35F3N6O2 — CID 70953544

IUPACN-methyl-6-[4-[[(3S)-1-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]amino]cyclohexen-1-yl]pyridine-3-carboxamide
SMILESCNC(=O)c1ccc(C2=CCC(N[C@H]3CCN(C(=O)C4CCN(c5cc(C(F)(F)F)ccn5)CC4)C3)CC2)nc1
InChIInChI=1S/C29H35F3N6O2/c1-33-27(39)21-4-7-25(35-17-21)19-2-5-23(6-3-19)36-24-11-15-38(18-24)28(40)20-9-13-37(14-10-20)26-16-22(8-12-34-26)29(30,31)32/h2,4,7-8,12,16-17,20,23-24,36H,3,5-6,9-11,13-15,18H2,1H3,(H,33,39)/t23?,24-/m0/s1
InChIKeyAGSUXQSIFQBZRV-CGAIIQECSA-N
MW556.63 g/mol
LogP3.90
Rot. Bonds6

About N-methyl-6-[4-[[(3S)-1-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]amino]cyclohexen-1-yl]pyridine-3-carboxamide

N-methyl-6-[4-[[(3S)-1-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]amino]cyclohexen-1-yl]pyridine-3-carboxamide (PubChem CID 70953544) has the molecular formula C29H35F3N6O2 and a molecular weight of 556.63 g/mol. Its IUPAC name is N-methyl-6-[4-[[(3S)-1-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]amino]cyclohexen-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-methyl-6-[4-[[(3S)-1-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]amino]cyclohexen-1-yl]pyridine-3-carboxamide
PubChem CID70953544
Molecular FormulaC29H35F3N6O2
Molecular Weight556.63 g/mol
Exact Mass556.28
IUPAC NameN-methyl-6-[4-[[(3S)-1-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]amino]cyclohexen-1-yl]pyridine-3-carboxamide
SMILESCNC(=O)c1ccc(C2=CCC(N[C@H]3CCN(C(=O)C4CCN(c5cc(C(F)(F)F)ccn5)CC4)C3)CC2)nc1
InChIInChI=1S/C29H35F3N6O2/c1-33-27(39)21-4-7-25(35-17-21)19-2-5-23(6-3-19)36-24-11-15-38(18-24)28(40)20-9-13-37(14-10-20)26-16-22(8-12-34-26)29(30,31)32/h2,4,7-8,12,16-17,20,23-24,36H,3,5-6,9-11,13-15,18H2,1H3,(H,33,39)/t23?,24-/m0/s1
InChIKeyAGSUXQSIFQBZRV-CGAIIQECSA-N
XLogP3.90
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.63
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-methyl-6-[4-[[(3S)-1-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]amino]cyclohexen-1-yl]pyridine-3-carboxamide with MolForge

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Related Compounds

[(3S)-3-[[4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]methanone
CID 70953546
6-(4-amino-1-hydroxycyclohexyl)-N-methylpyridine-3-carboxamide;pyrrolidin-1-yl-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone
CID 143068892
[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]carbamic acid
CID 67244637
[(3S)-3-[[4-hydroxy-4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-[(3R)-1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanone
CID 69010028
N-cyclopropyl-1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-3-carboxamide
CID 166603071
3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclohexan-1-one
CID 143492784
N-[1-(cyclopentanecarbonyl)pyrrolidin-3-yl]-4-(trifluoromethyl)benzamide
CID 126780268
(3-aminocyclopentyl)-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 129171739
[3-(methylamino)piperidin-1-yl]-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]methanone;hydrochloride
CID 119491917
1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-amine;dihydrochloride
CID 67243169
[3-(4-pyrazol-1-ylbutan-2-ylamino)cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 143492725
2-(4-bromopiperidin-1-yl)-4-(trifluoromethyl)pyridine
CID 80674656

Frequently Asked Questions

What is the IUPAC name of N-methyl-6-[4-[[(3S)-1-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]amino]cyclohexen-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-methyl-6-[4-[[(3S)-1-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]amino]cyclohexen-1-yl]pyridine-3-carboxamide (CID 70953544) is N-methyl-6-[4-[[(3S)-1-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]amino]cyclohexen-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-methyl-6-[4-[[(3S)-1-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]amino]cyclohexen-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-methyl-6-[4-[[(3S)-1-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]amino]cyclohexen-1-yl]pyridine-3-carboxamide is CNC(=O)c1ccc(C2=CCC(N[C@H]3CCN(C(=O)C4CCN(c5cc(C(F)(F)F)ccn5)CC4)C3)CC2)nc1.
What is the InChIKey of N-methyl-6-[4-[[(3S)-1-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]amino]cyclohexen-1-yl]pyridine-3-carboxamide?
The InChIKey is AGSUXQSIFQBZRV-CGAIIQECSA-N. The full InChI is InChI=1S/C29H35F3N6O2/c1-33-27(39)21-4-7-25(35-17-21)19-2-5-23(6-3-19)36-24-11-15-38(18-24)28(40)20-9-13-37(14-10-20)26-16-22(8-12-34-26)29(30,31)32/h2,4,7-8,12,16-17,20,23-24,36H,3,5-6,9-11,13-15,18H2,1H3,(H,33,39)/t23?,24-/m0/s1.
What are the key properties of N-methyl-6-[4-[[(3S)-1-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]amino]cyclohexen-1-yl]pyridine-3-carboxamide?
N-methyl-6-[4-[[(3S)-1-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]amino]cyclohexen-1-yl]pyridine-3-carboxamide has a molecular weight of 556.63 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-6-[4-[[(3S)-1-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]amino]cyclohexen-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 70953544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).