(3R,4R)-3-[5,6-dimethyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidine-1-carboximidamide

C22H31F3N6 — CID 162723799

IUPAC(3R,4R)-3-[5,6-dimethyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CC[C@@H](C)[C@@H](c2c(C)c(C)nc3cc(C4CCC(C(F)(F)F)CC4)nn23)C1
InChIInChI=1S/C22H31F3N6/c1-12-8-9-30(21(26)27)11-17(12)20-13(2)14(3)28-19-10-18(29-31(19)20)15-4-6-16(7-5-15)22(23,24)25/h10,12,15-17H,4-9,11H2,1-3H3,(H3,26,27)/t12-,15?,16?,17+/m1/s1
InChIKeyULUGLNFMLLNSOO-DSUCVYQCSA-N
MW436.53 g/mol
LogP4.50
Rot. Bonds2

About (3R,4R)-3-[5,6-dimethyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidine-1-carboximidamide

(3R,4R)-3-[5,6-dimethyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidine-1-carboximidamide (PubChem CID 162723799) has the molecular formula C22H31F3N6 and a molecular weight of 436.53 g/mol. Its IUPAC name is (3R,4R)-3-[5,6-dimethyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidine-1-carboximidamide.

Molecular Properties

Compound Name(3R,4R)-3-[5,6-dimethyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidine-1-carboximidamide
PubChem CID162723799
Molecular FormulaC22H31F3N6
Molecular Weight436.53 g/mol
Exact Mass436.26
IUPAC Name(3R,4R)-3-[5,6-dimethyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CC[C@@H](C)[C@@H](c2c(C)c(C)nc3cc(C4CCC(C(F)(F)F)CC4)nn23)C1
InChIInChI=1S/C22H31F3N6/c1-12-8-9-30(21(26)27)11-17(12)20-13(2)14(3)28-19-10-18(29-31(19)20)15-4-6-16(7-5-15)22(23,24)25/h10,12,15-17H,4-9,11H2,1-3H3,(H3,26,27)/t12-,15?,16?,17+/m1/s1
InChIKeyULUGLNFMLLNSOO-DSUCVYQCSA-N
XLogP4.50
TPSA83.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (3R,4R)-3-[5,6-dimethyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidine-1-carboximidamide with MolForge

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Related Compounds

methyl (3R,4R)-3-[5,6-dimethyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidine-1-carboxylate
CID 162723899
tert-butyl (3S,4S)-3-[5,6-dimethyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidine-1-carboxylate
CID 169049590
5,6-dimethyl-7-[(3S,4S)-4-methylpiperidin-3-yl]-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidine
CID 162724005
propan-2-yl (3S,4R)-4-methyl-3-[5-methyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 162724139
[(3R,4S)-4-methyl-3-[5-methyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 169049570
6-ethyl-5-methyl-7-[(3S,4S)-4-methylpiperidin-3-yl]-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidine
CID 169049578
5-[5,6-dimethyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-3,3-difluoropiperidine-1-carbaldehyde
CID 162723992
methyl (3S)-3-[5-methyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 162724032
trideuteriomethyl (2S)-2-[5-methyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine-4-carboxylate
CID 169049540
propan-2-yl (2R)-2-[5-methyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine-4-carboxylate
CID 162724040
6-ethyl-5-methyl-7-[(3R)-piperidin-3-yl]-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidine
CID 169049592
7-chloro-2-cyclopropyl-5,6-dimethylpyrazolo[1,5-a]pyrimidine
CID 82269862

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-[5,6-dimethyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidine-1-carboximidamide?
The IUPAC name of (3R,4R)-3-[5,6-dimethyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidine-1-carboximidamide (CID 162723799) is (3R,4R)-3-[5,6-dimethyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidine-1-carboximidamide.
What is the SMILES notation for (3R,4R)-3-[5,6-dimethyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidine-1-carboximidamide?
The canonical SMILES for (3R,4R)-3-[5,6-dimethyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidine-1-carboximidamide is [H]/N=C(\N)N1CC[C@@H](C)[C@@H](c2c(C)c(C)nc3cc(C4CCC(C(F)(F)F)CC4)nn23)C1.
What is the InChIKey of (3R,4R)-3-[5,6-dimethyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidine-1-carboximidamide?
The InChIKey is ULUGLNFMLLNSOO-DSUCVYQCSA-N. The full InChI is InChI=1S/C22H31F3N6/c1-12-8-9-30(21(26)27)11-17(12)20-13(2)14(3)28-19-10-18(29-31(19)20)15-4-6-16(7-5-15)22(23,24)25/h10,12,15-17H,4-9,11H2,1-3H3,(H3,26,27)/t12-,15?,16?,17+/m1/s1.
What are the key properties of (3R,4R)-3-[5,6-dimethyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidine-1-carboximidamide?
(3R,4R)-3-[5,6-dimethyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidine-1-carboximidamide has a molecular weight of 436.53 g/mol, XLogP of 4.50, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-[5,6-dimethyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidine-1-carboximidamide is sourced from PubChem (CID 162723799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).