trans-(1S,3S)-3-N-[5-(4,4-difluorocyclohexyl)pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine

C17H23F2N5 — CID 146558363

IUPACtrans-(1S,3S)-3-N-[5-(4,4-difluorocyclohexyl)pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine
SMILESN[C@H]1CC[C@H](Nc2cc(C3CCC(F)(F)CC3)nc3ccnn23)C1
InChIInChI=1S/C17H23F2N5/c18-17(19)6-3-11(4-7-17)14-10-16(22-13-2-1-12(20)9-13)24-15(23-14)5-8-21-24/h5,8,10-13,22H,1-4,6-7,9,20H2/t12-,13-/m0/s1
InChIKeyPVYYXGVSNKCWDY-STQMWFEESA-N
MW335.40 g/mol
LogP3.31
Rot. Bonds3

About trans-(1S,3S)-3-N-[5-(4,4-difluorocyclohexyl)pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine

trans-(1S,3S)-3-N-[5-(4,4-difluorocyclohexyl)pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine (PubChem CID 146558363) has the molecular formula C17H23F2N5 and a molecular weight of 335.40 g/mol. Its IUPAC name is trans-(1S,3S)-3-N-[5-(4,4-difluorocyclohexyl)pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine.

Molecular Properties

Compound Nametrans-(1S,3S)-3-N-[5-(4,4-difluorocyclohexyl)pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine
PubChem CID146558363
Molecular FormulaC17H23F2N5
Molecular Weight335.40 g/mol
Exact Mass335.19
IUPAC Nametrans-(1S,3S)-3-N-[5-(4,4-difluorocyclohexyl)pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine
SMILESN[C@H]1CC[C@H](Nc2cc(C3CCC(F)(F)CC3)nc3ccnn23)C1
InChIInChI=1S/C17H23F2N5/c18-17(19)6-3-11(4-7-17)14-10-16(22-13-2-1-12(20)9-13)24-15(23-14)5-8-21-24/h5,8,10-13,22H,1-4,6-7,9,20H2/t12-,13-/m0/s1
InChIKeyPVYYXGVSNKCWDY-STQMWFEESA-N
XLogP3.31
TPSA68.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-N-[5-(4,4-difluorocyclohexyl)pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine?
The IUPAC name of trans-(1S,3S)-3-N-[5-(4,4-difluorocyclohexyl)pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine (CID 146558363) is trans-(1S,3S)-3-N-[5-(4,4-difluorocyclohexyl)pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine.
What is the SMILES notation for trans-(1S,3S)-3-N-[5-(4,4-difluorocyclohexyl)pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine?
The canonical SMILES for trans-(1S,3S)-3-N-[5-(4,4-difluorocyclohexyl)pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine is N[C@H]1CC[C@H](Nc2cc(C3CCC(F)(F)CC3)nc3ccnn23)C1.
What is the InChIKey of trans-(1S,3S)-3-N-[5-(4,4-difluorocyclohexyl)pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine?
The InChIKey is PVYYXGVSNKCWDY-STQMWFEESA-N. The full InChI is InChI=1S/C17H23F2N5/c18-17(19)6-3-11(4-7-17)14-10-16(22-13-2-1-12(20)9-13)24-15(23-14)5-8-21-24/h5,8,10-13,22H,1-4,6-7,9,20H2/t12-,13-/m0/s1.
What are the key properties of trans-(1S,3S)-3-N-[5-(4,4-difluorocyclohexyl)pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine?
trans-(1S,3S)-3-N-[5-(4,4-difluorocyclohexyl)pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine has a molecular weight of 335.40 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-N-[5-(4,4-difluorocyclohexyl)pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine is sourced from PubChem (CID 146558363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).