N'-[(1S,3S)-3-[[5-(dicyclopropylmethyl)-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]ethanimidamide

C21H27F3N6 — CID 171409697

IUPACN'-[(1S,3S)-3-[[5-(dicyclopropylmethyl)-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]ethanimidamide
SMILESC/C(N)=N\[C@H]1CC[C@H](Nc2cc(C(C3CC3)C3CC3)nc3c(C(F)(F)F)cnn23)C1
InChIInChI=1S/C21H27F3N6/c1-11(25)27-14-6-7-15(8-14)28-18-9-17(19(12-2-3-12)13-4-5-13)29-20-16(21(22,23)24)10-26-30(18)20/h9-10,12-15,19,28H,2-8H2,1H3,(H2,25,27)/t14-,15-/m0/s1
InChIKeySHPXMMZLQOQPKQ-GJZGRUSLSA-N
MW420.48 g/mol
LogP4.36
Rot. Bonds6

About N'-[(1S,3S)-3-[[5-(dicyclopropylmethyl)-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]ethanimidamide

N'-[(1S,3S)-3-[[5-(dicyclopropylmethyl)-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]ethanimidamide (PubChem CID 171409697) has the molecular formula C21H27F3N6 and a molecular weight of 420.48 g/mol. Its IUPAC name is N'-[(1S,3S)-3-[[5-(dicyclopropylmethyl)-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]ethanimidamide.

Molecular Properties

Compound NameN'-[(1S,3S)-3-[[5-(dicyclopropylmethyl)-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]ethanimidamide
PubChem CID171409697
Molecular FormulaC21H27F3N6
Molecular Weight420.48 g/mol
Exact Mass420.22
IUPAC NameN'-[(1S,3S)-3-[[5-(dicyclopropylmethyl)-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]ethanimidamide
SMILESC/C(N)=N\[C@H]1CC[C@H](Nc2cc(C(C3CC3)C3CC3)nc3c(C(F)(F)F)cnn23)C1
InChIInChI=1S/C21H27F3N6/c1-11(25)27-14-6-7-15(8-14)28-18-9-17(19(12-2-3-12)13-4-5-13)29-20-16(21(22,23)24)10-26-30(18)20/h9-10,12-15,19,28H,2-8H2,1H3,(H2,25,27)/t14-,15-/m0/s1
InChIKeySHPXMMZLQOQPKQ-GJZGRUSLSA-N
XLogP4.36
TPSA80.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[(1S,3S)-3-[[5-(dicyclopropylmethyl)-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]ethanimidamide?
The IUPAC name of N'-[(1S,3S)-3-[[5-(dicyclopropylmethyl)-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]ethanimidamide (CID 171409697) is N'-[(1S,3S)-3-[[5-(dicyclopropylmethyl)-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]ethanimidamide.
What is the SMILES notation for N'-[(1S,3S)-3-[[5-(dicyclopropylmethyl)-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]ethanimidamide?
The canonical SMILES for N'-[(1S,3S)-3-[[5-(dicyclopropylmethyl)-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]ethanimidamide is C/C(N)=N\[C@H]1CC[C@H](Nc2cc(C(C3CC3)C3CC3)nc3c(C(F)(F)F)cnn23)C1.
What is the InChIKey of N'-[(1S,3S)-3-[[5-(dicyclopropylmethyl)-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]ethanimidamide?
The InChIKey is SHPXMMZLQOQPKQ-GJZGRUSLSA-N. The full InChI is InChI=1S/C21H27F3N6/c1-11(25)27-14-6-7-15(8-14)28-18-9-17(19(12-2-3-12)13-4-5-13)29-20-16(21(22,23)24)10-26-30(18)20/h9-10,12-15,19,28H,2-8H2,1H3,(H2,25,27)/t14-,15-/m0/s1.
What are the key properties of N'-[(1S,3S)-3-[[5-(dicyclopropylmethyl)-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]ethanimidamide?
N'-[(1S,3S)-3-[[5-(dicyclopropylmethyl)-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]ethanimidamide has a molecular weight of 420.48 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1S,3S)-3-[[5-(dicyclopropylmethyl)-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]ethanimidamide is sourced from PubChem (CID 171409697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).