6-[[(3S)-1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]amino]pyridazine-3-carbonitrile

C20H19ClF3N7O — CID 54670892

IUPAC6-[[(3S)-1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]amino]pyridazine-3-carbonitrile
SMILESN#Cc1ccc(N[C@H]2CCN(C3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)C2=O)nn1
InChIInChI=1S/C20H19ClF3N7O/c21-15-9-12(20(22,23)24)11-26-18(15)30-6-3-14(4-7-30)31-8-5-16(19(31)32)27-17-2-1-13(10-25)28-29-17/h1-2,9,11,14,16H,3-8H2,(H,27,29)/t16-/m0/s1
InChIKeyHWMLSVKRKIEZQY-INIZCTEOSA-N
MW465.87 g/mol
LogP3.10
Rot. Bonds4

About 6-[[(3S)-1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]amino]pyridazine-3-carbonitrile

6-[[(3S)-1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]amino]pyridazine-3-carbonitrile (PubChem CID 54670892) has the molecular formula C20H19ClF3N7O and a molecular weight of 465.87 g/mol. Its IUPAC name is 6-[[(3S)-1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]amino]pyridazine-3-carbonitrile.

Molecular Properties

Compound Name6-[[(3S)-1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]amino]pyridazine-3-carbonitrile
PubChem CID54670892
Molecular FormulaC20H19ClF3N7O
Molecular Weight465.87 g/mol
Exact Mass465.13
IUPAC Name6-[[(3S)-1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]amino]pyridazine-3-carbonitrile
SMILESN#Cc1ccc(N[C@H]2CCN(C3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)C2=O)nn1
InChIInChI=1S/C20H19ClF3N7O/c21-15-9-12(20(22,23)24)11-26-18(15)30-6-3-14(4-7-30)31-8-5-16(19(31)32)27-17-2-1-13(10-25)28-29-17/h1-2,9,11,14,16H,3-8H2,(H,27,29)/t16-/m0/s1
InChIKeyHWMLSVKRKIEZQY-INIZCTEOSA-N
XLogP3.10
TPSA98.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.87
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[[(3S)-1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]amino]pyridazine-3-carbonitrile with MolForge

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Related Compounds

N-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-6-(trifluoromethyl)pyridazin-3-amine
CID 133419854
4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 1486166
1-[1-(3,5-dichloro-2-pyridinyl)piperidin-4-yl]-3-(2,6-difluoro-4-methylsulfonylanilino)pyrrolidin-2-one
CID 77426616
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(3-cyanophenyl)sulfonylpiperidine-4-carboxamide
CID 112839154
2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 26452877
5-chloro-2-[4-[(3S)-3-(2-fluoro-4-methylsulfonylanilino)-2-oxopyrrolidin-1-yl]piperidin-1-yl]pyridine-3-carbonitrile
CID 54671180
5-chloro-2-[4-[3-[(6-cyclopropylsulfonyl-3-pyridinyl)amino]-2-oxopyrrolidin-1-yl]piperidin-1-yl]pyridine-3-carbonitrile
CID 67469904
methyl 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
CID 2775349
2-[4-(bromomethyl)piperidin-1-yl]-3-chloro-5-(trifluoromethyl)pyridine
CID 80669474
2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanenitrile
CID 60641606
N-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]cyclopropanesulfonamide
CID 163344238
4-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]benzonitrile
CID 8908387

Frequently Asked Questions

What is the IUPAC name of 6-[[(3S)-1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]amino]pyridazine-3-carbonitrile?
The IUPAC name of 6-[[(3S)-1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]amino]pyridazine-3-carbonitrile (CID 54670892) is 6-[[(3S)-1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]amino]pyridazine-3-carbonitrile.
What is the SMILES notation for 6-[[(3S)-1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]amino]pyridazine-3-carbonitrile?
The canonical SMILES for 6-[[(3S)-1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]amino]pyridazine-3-carbonitrile is N#Cc1ccc(N[C@H]2CCN(C3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)C2=O)nn1.
What is the InChIKey of 6-[[(3S)-1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]amino]pyridazine-3-carbonitrile?
The InChIKey is HWMLSVKRKIEZQY-INIZCTEOSA-N. The full InChI is InChI=1S/C20H19ClF3N7O/c21-15-9-12(20(22,23)24)11-26-18(15)30-6-3-14(4-7-30)31-8-5-16(19(31)32)27-17-2-1-13(10-25)28-29-17/h1-2,9,11,14,16H,3-8H2,(H,27,29)/t16-/m0/s1.
What are the key properties of 6-[[(3S)-1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]amino]pyridazine-3-carbonitrile?
6-[[(3S)-1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]amino]pyridazine-3-carbonitrile has a molecular weight of 465.87 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3S)-1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]amino]pyridazine-3-carbonitrile is sourced from PubChem (CID 54670892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).