[2-[(Z)-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-methyl-1-(methylideneamino)pyrimidin-2-ylidene]methyl]piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanone

C22H29F3N8O — CID 121297316

IUPAC[2-[(Z)-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-methyl-1-(methylideneamino)pyrimidin-2-ylidene]methyl]piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanone
SMILESC=NN1C=C(C)C(N2CC[C@H](N)C2)=N/C1=C/C1CCCCN1C(=O)c1cn(C)nc1C(F)(F)F
InChIInChI=1S/C22H29F3N8O/c1-14-11-33(27-2)18(28-20(14)31-9-7-15(26)12-31)10-16-6-4-5-8-32(16)21(34)17-13-30(3)29-19(17)22(23,24)25/h10-11,13,15-16H,2,4-9,12,26H2,1,3H3/b18-10-/t15-,16?/m0/s1
InChIKeyVWBNFFJTMFFTRY-TWBDHGGZSA-N
MW478.52 g/mol
LogP2.54
Rot. Bonds3

About [2-[(Z)-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-methyl-1-(methylideneamino)pyrimidin-2-ylidene]methyl]piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanone

[2-[(Z)-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-methyl-1-(methylideneamino)pyrimidin-2-ylidene]methyl]piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanone (PubChem CID 121297316) has the molecular formula C22H29F3N8O and a molecular weight of 478.52 g/mol. Its IUPAC name is [2-[(Z)-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-methyl-1-(methylideneamino)pyrimidin-2-ylidene]methyl]piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanone.

Molecular Properties

Compound Name[2-[(Z)-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-methyl-1-(methylideneamino)pyrimidin-2-ylidene]methyl]piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanone
PubChem CID121297316
Molecular FormulaC22H29F3N8O
Molecular Weight478.52 g/mol
Exact Mass478.24
IUPAC Name[2-[(Z)-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-methyl-1-(methylideneamino)pyrimidin-2-ylidene]methyl]piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanone
SMILESC=NN1C=C(C)C(N2CC[C@H](N)C2)=N/C1=C/C1CCCCN1C(=O)c1cn(C)nc1C(F)(F)F
InChIInChI=1S/C22H29F3N8O/c1-14-11-33(27-2)18(28-20(14)31-9-7-15(26)12-31)10-16-6-4-5-8-32(16)21(34)17-13-30(3)29-19(17)22(23,24)25/h10-11,13,15-16H,2,4-9,12,26H2,1,3H3/b18-10-/t15-,16?/m0/s1
InChIKeyVWBNFFJTMFFTRY-TWBDHGGZSA-N
XLogP2.54
TPSA95.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6-methyl-4-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-1H-pyrimidin-2-one
CID 126750647
4-methyl-2-[3-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-1H-pyrimidin-6-one
CID 137129916
2-methyl-4-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-1H-pyrimidin-6-one
CID 137049288
N-[1-(1-Ethyl-6-oxo-1,6-dihydropyridazin-3-YL)piperidin-3-YL]-1,3-dimethyl-1H-pyrazole-4-carboxamide
CID 164635920
[2-[(Z)-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-methyl-1-(methylideneamino)pyrimidin-2-ylidene]methyl]piperidin-1-yl]-[1-(2,2-difluoroethyl)pyrazol-3-yl]methanone
CID 121297277
1-methyl-5-(trifluoromethyl)-N-[4-[[2-(trifluoromethyl)-2,3-dihydro-1H-imidazo[1,2-a]pyridin-5-ylidene]amino]cyclohexyl]pyrazole-4-carboxamide
CID 164558182
1-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 48197145
N-[(1-ethylpyrrolidin-2-yl)methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 51087572
1-methyl-N-(2-piperidin-1-ylethyl)-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 51087578
1-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 51091449
1-methyl-N-[2-(2-methylpiperidin-1-yl)ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 51091459
1-methyl-N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 53509142

Frequently Asked Questions

What is the IUPAC name of [2-[(Z)-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-methyl-1-(methylideneamino)pyrimidin-2-ylidene]methyl]piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanone?
The IUPAC name of [2-[(Z)-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-methyl-1-(methylideneamino)pyrimidin-2-ylidene]methyl]piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanone (CID 121297316) is [2-[(Z)-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-methyl-1-(methylideneamino)pyrimidin-2-ylidene]methyl]piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanone.
What is the SMILES notation for [2-[(Z)-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-methyl-1-(methylideneamino)pyrimidin-2-ylidene]methyl]piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanone?
The canonical SMILES for [2-[(Z)-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-methyl-1-(methylideneamino)pyrimidin-2-ylidene]methyl]piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanone is C=NN1C=C(C)C(N2CC[C@H](N)C2)=N/C1=C/C1CCCCN1C(=O)c1cn(C)nc1C(F)(F)F.
What is the InChIKey of [2-[(Z)-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-methyl-1-(methylideneamino)pyrimidin-2-ylidene]methyl]piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanone?
The InChIKey is VWBNFFJTMFFTRY-TWBDHGGZSA-N. The full InChI is InChI=1S/C22H29F3N8O/c1-14-11-33(27-2)18(28-20(14)31-9-7-15(26)12-31)10-16-6-4-5-8-32(16)21(34)17-13-30(3)29-19(17)22(23,24)25/h10-11,13,15-16H,2,4-9,12,26H2,1,3H3/b18-10-/t15-,16?/m0/s1.
What are the key properties of [2-[(Z)-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-methyl-1-(methylideneamino)pyrimidin-2-ylidene]methyl]piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanone?
[2-[(Z)-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-methyl-1-(methylideneamino)pyrimidin-2-ylidene]methyl]piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanone has a molecular weight of 478.52 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(Z)-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-methyl-1-(methylideneamino)pyrimidin-2-ylidene]methyl]piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanone is sourced from PubChem (CID 121297316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).