[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-methyl-6-oxopiperidin-3-yl]carbamic acid

C18H19F2N5O3 — CID 67389065

IUPAC[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-methyl-6-oxopiperidin-3-yl]carbamic acid
SMILESCN1C(=O)[C@H](N2Cc3cn[nH]c3C2)C[C@H](NC(=O)O)[C@H]1c1cc(F)ccc1F
InChIInChI=1S/C18H19F2N5O3/c1-24-16(11-4-10(19)2-3-12(11)20)13(22-18(27)28)5-15(17(24)26)25-7-9-6-21-23-14(9)8-25/h2-4,6,13,15-16,22H,5,7-8H2,1H3,(H,21,23)(H,27,28)/t13-,15+,16+/m0/s1
InChIKeyUVYGEVULQIJVSV-NUEKZKHPSA-N
MW391.38 g/mol
LogP1.61
Rot. Bonds3

About [(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-methyl-6-oxopiperidin-3-yl]carbamic acid

[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-methyl-6-oxopiperidin-3-yl]carbamic acid (PubChem CID 67389065) has the molecular formula C18H19F2N5O3 and a molecular weight of 391.38 g/mol. Its IUPAC name is [(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-methyl-6-oxopiperidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-methyl-6-oxopiperidin-3-yl]carbamic acid
PubChem CID67389065
Molecular FormulaC18H19F2N5O3
Molecular Weight391.38 g/mol
Exact Mass391.15
IUPAC Name[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-methyl-6-oxopiperidin-3-yl]carbamic acid
SMILESCN1C(=O)[C@H](N2Cc3cn[nH]c3C2)C[C@H](NC(=O)O)[C@H]1c1cc(F)ccc1F
InChIInChI=1S/C18H19F2N5O3/c1-24-16(11-4-10(19)2-3-12(11)20)13(22-18(27)28)5-15(17(24)26)25-7-9-6-21-23-14(9)8-25/h2-4,6,13,15-16,22H,5,7-8H2,1H3,(H,21,23)(H,27,28)/t13-,15+,16+/m0/s1
InChIKeyUVYGEVULQIJVSV-NUEKZKHPSA-N
XLogP1.61
TPSA101.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-methyl-6-oxopiperidin-3-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-methyl-6-oxopiperidin-3-yl]carbamic acid?
The IUPAC name of [(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-methyl-6-oxopiperidin-3-yl]carbamic acid (CID 67389065) is [(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-methyl-6-oxopiperidin-3-yl]carbamic acid.
What is the SMILES notation for [(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-methyl-6-oxopiperidin-3-yl]carbamic acid?
The canonical SMILES for [(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-methyl-6-oxopiperidin-3-yl]carbamic acid is CN1C(=O)[C@H](N2Cc3cn[nH]c3C2)C[C@H](NC(=O)O)[C@H]1c1cc(F)ccc1F.
What is the InChIKey of [(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-methyl-6-oxopiperidin-3-yl]carbamic acid?
The InChIKey is UVYGEVULQIJVSV-NUEKZKHPSA-N. The full InChI is InChI=1S/C18H19F2N5O3/c1-24-16(11-4-10(19)2-3-12(11)20)13(22-18(27)28)5-15(17(24)26)25-7-9-6-21-23-14(9)8-25/h2-4,6,13,15-16,22H,5,7-8H2,1H3,(H,21,23)(H,27,28)/t13-,15+,16+/m0/s1.
What are the key properties of [(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-methyl-6-oxopiperidin-3-yl]carbamic acid?
[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-methyl-6-oxopiperidin-3-yl]carbamic acid has a molecular weight of 391.38 g/mol, XLogP of 1.61, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-methyl-6-oxopiperidin-3-yl]carbamic acid is sourced from PubChem (CID 67389065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).