(3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-(1H-pyrazol-4-ylmethyl)piperidin-3-amine

C20H23F2N7 — CID 67977931

IUPAC(3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-(1H-pyrazol-4-ylmethyl)piperidin-3-amine
SMILESN[C@H]1C[C@@H](N2Cc3cn[nH]c3C2)CN(Cc2cn[nH]c2)C1c1cc(F)ccc1F
InChIInChI=1S/C20H23F2N7/c21-14-1-2-17(22)16(3-14)20-18(23)4-15(10-29(20)8-12-5-24-25-6-12)28-9-13-7-26-27-19(13)11-28/h1-3,5-7,15,18,20H,4,8-11,23H2,(H,24,25)(H,26,27)/t15-,18+,20?/m1/s1
InChIKeyKJDKAFNLEFMVSD-GSPDCJABSA-N
MW399.45 g/mol
LogP2.07
Rot. Bonds4

About (3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-(1H-pyrazol-4-ylmethyl)piperidin-3-amine

(3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-(1H-pyrazol-4-ylmethyl)piperidin-3-amine (PubChem CID 67977931) has the molecular formula C20H23F2N7 and a molecular weight of 399.45 g/mol. Its IUPAC name is (3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-(1H-pyrazol-4-ylmethyl)piperidin-3-amine.

Molecular Properties

Compound Name(3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-(1H-pyrazol-4-ylmethyl)piperidin-3-amine
PubChem CID67977931
Molecular FormulaC20H23F2N7
Molecular Weight399.45 g/mol
Exact Mass399.20
IUPAC Name(3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-(1H-pyrazol-4-ylmethyl)piperidin-3-amine
SMILESN[C@H]1C[C@@H](N2Cc3cn[nH]c3C2)CN(Cc2cn[nH]c2)C1c1cc(F)ccc1F
InChIInChI=1S/C20H23F2N7/c21-14-1-2-17(22)16(3-14)20-18(23)4-15(10-29(20)8-12-5-24-25-6-12)28-9-13-7-26-27-19(13)11-28/h1-3,5-7,15,18,20H,4,8-11,23H2,(H,24,25)(H,26,27)/t15-,18+,20?/m1/s1
InChIKeyKJDKAFNLEFMVSD-GSPDCJABSA-N
XLogP2.07
TPSA89.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-(1H-pyrazol-4-ylmethyl)piperidin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-(1H-pyrazol-4-ylmethyl)piperidin-3-amine?
The IUPAC name of (3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-(1H-pyrazol-4-ylmethyl)piperidin-3-amine (CID 67977931) is (3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-(1H-pyrazol-4-ylmethyl)piperidin-3-amine.
What is the SMILES notation for (3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-(1H-pyrazol-4-ylmethyl)piperidin-3-amine?
The canonical SMILES for (3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-(1H-pyrazol-4-ylmethyl)piperidin-3-amine is N[C@H]1C[C@@H](N2Cc3cn[nH]c3C2)CN(Cc2cn[nH]c2)C1c1cc(F)ccc1F.
What is the InChIKey of (3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-(1H-pyrazol-4-ylmethyl)piperidin-3-amine?
The InChIKey is KJDKAFNLEFMVSD-GSPDCJABSA-N. The full InChI is InChI=1S/C20H23F2N7/c21-14-1-2-17(22)16(3-14)20-18(23)4-15(10-29(20)8-12-5-24-25-6-12)28-9-13-7-26-27-19(13)11-28/h1-3,5-7,15,18,20H,4,8-11,23H2,(H,24,25)(H,26,27)/t15-,18+,20?/m1/s1.
What are the key properties of (3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-(1H-pyrazol-4-ylmethyl)piperidin-3-amine?
(3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-(1H-pyrazol-4-ylmethyl)piperidin-3-amine has a molecular weight of 399.45 g/mol, XLogP of 2.07, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-(1H-pyrazol-4-ylmethyl)piperidin-3-amine is sourced from PubChem (CID 67977931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).