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

C16H21F2N5 — CID 171409753

IUPACtrans-(1S,3S)-3-N-[5-[(3,3-difluorocyclobutyl)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine
SMILESN[C@H]1CC[C@H](Nc2cc(CC3CC(F)(F)C3)nc3ccnn23)C1
InChIInChI=1S/C16H21F2N5/c17-16(18)8-10(9-16)5-13-7-15(21-12-2-1-11(19)6-12)23-14(22-13)3-4-20-23/h3-4,7,10-12,21H,1-2,5-6,8-9,19H2/t11-,12-/m0/s1
InChIKeyFZWXFVKKWLRQSN-RYUDHWBXSA-N
MW321.38 g/mol
LogP2.61
Rot. Bonds4

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

trans-(1S,3S)-3-N-[5-[(3,3-difluorocyclobutyl)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine (PubChem CID 171409753) has the molecular formula C16H21F2N5 and a molecular weight of 321.38 g/mol. Its IUPAC name is trans-(1S,3S)-3-N-[5-[(3,3-difluorocyclobutyl)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine.

Molecular Properties

Compound Nametrans-(1S,3S)-3-N-[5-[(3,3-difluorocyclobutyl)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine
PubChem CID171409753
Molecular FormulaC16H21F2N5
Molecular Weight321.38 g/mol
Exact Mass321.18
IUPAC Nametrans-(1S,3S)-3-N-[5-[(3,3-difluorocyclobutyl)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine
SMILESN[C@H]1CC[C@H](Nc2cc(CC3CC(F)(F)C3)nc3ccnn23)C1
InChIInChI=1S/C16H21F2N5/c17-16(18)8-10(9-16)5-13-7-15(21-12-2-1-11(19)6-12)23-14(22-13)3-4-20-23/h3-4,7,10-12,21H,1-2,5-6,8-9,19H2/t11-,12-/m0/s1
InChIKeyFZWXFVKKWLRQSN-RYUDHWBXSA-N
XLogP2.61
TPSA68.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.61
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-[(3,3-difluorocyclobutyl)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine?
The IUPAC name of trans-(1S,3S)-3-N-[5-[(3,3-difluorocyclobutyl)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine (CID 171409753) is trans-(1S,3S)-3-N-[5-[(3,3-difluorocyclobutyl)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine.
What is the SMILES notation for trans-(1S,3S)-3-N-[5-[(3,3-difluorocyclobutyl)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine?
The canonical SMILES for trans-(1S,3S)-3-N-[5-[(3,3-difluorocyclobutyl)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine is N[C@H]1CC[C@H](Nc2cc(CC3CC(F)(F)C3)nc3ccnn23)C1.
What is the InChIKey of trans-(1S,3S)-3-N-[5-[(3,3-difluorocyclobutyl)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine?
The InChIKey is FZWXFVKKWLRQSN-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H21F2N5/c17-16(18)8-10(9-16)5-13-7-15(21-12-2-1-11(19)6-12)23-14(22-13)3-4-20-23/h3-4,7,10-12,21H,1-2,5-6,8-9,19H2/t11-,12-/m0/s1.
What are the key properties of trans-(1S,3S)-3-N-[5-[(3,3-difluorocyclobutyl)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine?
trans-(1S,3S)-3-N-[5-[(3,3-difluorocyclobutyl)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine has a molecular weight of 321.38 g/mol, XLogP of 2.61, 4 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-[(3,3-difluorocyclobutyl)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine is sourced from PubChem (CID 171409753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).