3-(aminomethyl)-N-(3,3-difluorocyclopentyl)-2-(4-fluoro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide

C20H24F3N5O — CID 163775940

IUPAC3-(aminomethyl)-N-(3,3-difluorocyclopentyl)-2-(4-fluoro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
SMILESCc1cc(-c2nn3c(c2CN)CN(C(=O)NC2CCC(F)(F)C2)CC3)ccc1F
InChIInChI=1S/C20H24F3N5O/c1-12-8-13(2-3-16(12)21)18-15(10-24)17-11-27(6-7-28(17)26-18)19(29)25-14-4-5-20(22,23)9-14/h2-3,8,14H,4-7,9-11,24H2,1H3,(H,25,29)
InChIKeyMKMFKZQOTFKYIZ-UHFFFAOYSA-N
MW407.44 g/mol
LogP3.17
Rot. Bonds3

About 3-(aminomethyl)-N-(3,3-difluorocyclopentyl)-2-(4-fluoro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide

3-(aminomethyl)-N-(3,3-difluorocyclopentyl)-2-(4-fluoro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide (PubChem CID 163775940) has the molecular formula C20H24F3N5O and a molecular weight of 407.44 g/mol. Its IUPAC name is 3-(aminomethyl)-N-(3,3-difluorocyclopentyl)-2-(4-fluoro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide.

Molecular Properties

Compound Name3-(aminomethyl)-N-(3,3-difluorocyclopentyl)-2-(4-fluoro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
PubChem CID163775940
Molecular FormulaC20H24F3N5O
Molecular Weight407.44 g/mol
Exact Mass407.19
IUPAC Name3-(aminomethyl)-N-(3,3-difluorocyclopentyl)-2-(4-fluoro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
SMILESCc1cc(-c2nn3c(c2CN)CN(C(=O)NC2CCC(F)(F)C2)CC3)ccc1F
InChIInChI=1S/C20H24F3N5O/c1-12-8-13(2-3-16(12)21)18-15(10-24)17-11-27(6-7-28(17)26-18)19(29)25-14-4-5-20(22,23)9-14/h2-3,8,14H,4-7,9-11,24H2,1H3,(H,25,29)
InChIKeyMKMFKZQOTFKYIZ-UHFFFAOYSA-N
XLogP3.17
TPSA76.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-(3,3-difluorocyclopentyl)-2-(4-fluoro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide?
The IUPAC name of 3-(aminomethyl)-N-(3,3-difluorocyclopentyl)-2-(4-fluoro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide (CID 163775940) is 3-(aminomethyl)-N-(3,3-difluorocyclopentyl)-2-(4-fluoro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide.
What is the SMILES notation for 3-(aminomethyl)-N-(3,3-difluorocyclopentyl)-2-(4-fluoro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide?
The canonical SMILES for 3-(aminomethyl)-N-(3,3-difluorocyclopentyl)-2-(4-fluoro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide is Cc1cc(-c2nn3c(c2CN)CN(C(=O)NC2CCC(F)(F)C2)CC3)ccc1F.
What is the InChIKey of 3-(aminomethyl)-N-(3,3-difluorocyclopentyl)-2-(4-fluoro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide?
The InChIKey is MKMFKZQOTFKYIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N5O/c1-12-8-13(2-3-16(12)21)18-15(10-24)17-11-27(6-7-28(17)26-18)19(29)25-14-4-5-20(22,23)9-14/h2-3,8,14H,4-7,9-11,24H2,1H3,(H,25,29).
What are the key properties of 3-(aminomethyl)-N-(3,3-difluorocyclopentyl)-2-(4-fluoro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide?
3-(aminomethyl)-N-(3,3-difluorocyclopentyl)-2-(4-fluoro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide has a molecular weight of 407.44 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-(3,3-difluorocyclopentyl)-2-(4-fluoro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide is sourced from PubChem (CID 163775940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).