(4R)-1-pyrazolo[1,5-a]pyrimidin-5-yl-4-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)piperidin-3-amine

C17H18F3N5 — CID 70796581

IUPAC(4R)-1-pyrazolo[1,5-a]pyrimidin-5-yl-4-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)piperidin-3-amine
SMILESNC1CN(c2ccn3nccc3n2)CC[C@@H]1C1CC(F)=C(F)C=C1F
InChIInChI=1S/C17H18F3N5/c18-12-8-14(20)13(19)7-11(12)10-2-5-24(9-15(10)21)16-3-6-25-17(23-16)1-4-22-25/h1,3-4,6,8,10-11,15H,2,5,7,9,21H2/t10-,11?,15?/m1/s1
InChIKeyDMSBCBOKWGLTNB-RWWNRMGGSA-N
MW349.36 g/mol
LogP2.91
Rot. Bonds2

About (4R)-1-pyrazolo[1,5-a]pyrimidin-5-yl-4-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)piperidin-3-amine

(4R)-1-pyrazolo[1,5-a]pyrimidin-5-yl-4-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)piperidin-3-amine (PubChem CID 70796581) has the molecular formula C17H18F3N5 and a molecular weight of 349.36 g/mol. Its IUPAC name is (4R)-1-pyrazolo[1,5-a]pyrimidin-5-yl-4-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)piperidin-3-amine.

Molecular Properties

Compound Name(4R)-1-pyrazolo[1,5-a]pyrimidin-5-yl-4-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)piperidin-3-amine
PubChem CID70796581
Molecular FormulaC17H18F3N5
Molecular Weight349.36 g/mol
Exact Mass349.15
IUPAC Name(4R)-1-pyrazolo[1,5-a]pyrimidin-5-yl-4-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)piperidin-3-amine
SMILESNC1CN(c2ccn3nccc3n2)CC[C@@H]1C1CC(F)=C(F)C=C1F
InChIInChI=1S/C17H18F3N5/c18-12-8-14(20)13(19)7-11(12)10-2-5-24(9-15(10)21)16-3-6-25-17(23-16)1-4-22-25/h1,3-4,6,8,10-11,15H,2,5,7,9,21H2/t10-,11?,15?/m1/s1
InChIKeyDMSBCBOKWGLTNB-RWWNRMGGSA-N
XLogP2.91
TPSA59.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1R)-2,5-difluorocyclohexa-2,4-dien-1-yl]-5-(4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)cyclohexan-1-amine
CID 68103034
(2R)-2-(2,5-difluorocyclohexa-2,4-dien-1-yl)-1-methyl-5-(4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)piperidin-3-amine
CID 68237187
(11R)-11-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)-1,3,4,8-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-12-amine
CID 68346769
(2R)-2-(2,5-difluorocyclohexa-2,4-dien-1-yl)-5-(4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)cyclohexan-1-amine
CID 70301847
(2R)-5-(4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)-2-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)cyclohexan-1-amine
CID 70302513
(2R)-5-(11-methyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-5-yl)-2-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)cyclohexan-1-amine
CID 70304355
(4R)-1-pyrazolo[1,5-a]pyrimidin-5-yl-4-(2,4,5-trifluorophenyl)piperidin-3-amine
CID 70324616
(3R)-1-pyrazolo[1,5-a]pyrimidin-5-yl-4-(2,4,5-trifluorophenyl)piperidin-3-amine
CID 70794325
(4R)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)piperidin-3-amine
CID 70796619
(4R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)piperidin-3-amine
CID 70849529
1-Pyrazolo[1,5-a]pyrimidin-5-yl-4-(2,4,5-trifluorophenyl)piperidin-3-amine
CID 77823475
(4R)-4-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)-1-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-b]pyridazin-6-yl]piperidin-3-amine
CID 88978081

Frequently Asked Questions

What is the IUPAC name of (4R)-1-pyrazolo[1,5-a]pyrimidin-5-yl-4-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)piperidin-3-amine?
The IUPAC name of (4R)-1-pyrazolo[1,5-a]pyrimidin-5-yl-4-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)piperidin-3-amine (CID 70796581) is (4R)-1-pyrazolo[1,5-a]pyrimidin-5-yl-4-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)piperidin-3-amine.
What is the SMILES notation for (4R)-1-pyrazolo[1,5-a]pyrimidin-5-yl-4-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)piperidin-3-amine?
The canonical SMILES for (4R)-1-pyrazolo[1,5-a]pyrimidin-5-yl-4-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)piperidin-3-amine is NC1CN(c2ccn3nccc3n2)CC[C@@H]1C1CC(F)=C(F)C=C1F.
What is the InChIKey of (4R)-1-pyrazolo[1,5-a]pyrimidin-5-yl-4-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)piperidin-3-amine?
The InChIKey is DMSBCBOKWGLTNB-RWWNRMGGSA-N. The full InChI is InChI=1S/C17H18F3N5/c18-12-8-14(20)13(19)7-11(12)10-2-5-24(9-15(10)21)16-3-6-25-17(23-16)1-4-22-25/h1,3-4,6,8,10-11,15H,2,5,7,9,21H2/t10-,11?,15?/m1/s1.
What are the key properties of (4R)-1-pyrazolo[1,5-a]pyrimidin-5-yl-4-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)piperidin-3-amine?
(4R)-1-pyrazolo[1,5-a]pyrimidin-5-yl-4-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)piperidin-3-amine has a molecular weight of 349.36 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-pyrazolo[1,5-a]pyrimidin-5-yl-4-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)piperidin-3-amine is sourced from PubChem (CID 70796581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).