[(3aS,6aR)-2-(6-isocyanopyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-[(3R)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone

C22H20F2N6O — CID 164829658

IUPAC[(3aS,6aR)-2-(6-isocyanopyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-[(3R)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
SMILES[C-]#[N+]c1cc(N2C[C@H]3CC(C(=O)N4N=CC[C@@H]4c4cc(F)cc(F)c4)C[C@H]3C2)ncn1
InChIInChI=1S/C22H20F2N6O/c1-25-20-9-21(27-12-26-20)29-10-15-4-14(5-16(15)11-29)22(31)30-19(2-3-28-30)13-6-17(23)8-18(24)7-13/h3,6-9,12,14-16,19H,2,4-5,10-11H2/t14?,15-,16+,19-/m1/s1
InChIKeyCLXFMIPTBLPVDN-IHBAFOEMSA-N
MW422.44 g/mol
LogP3.73
Rot. Bonds3

About [(3aS,6aR)-2-(6-isocyanopyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-[(3R)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone

[(3aS,6aR)-2-(6-isocyanopyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-[(3R)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone (PubChem CID 164829658) has the molecular formula C22H20F2N6O and a molecular weight of 422.44 g/mol. Its IUPAC name is [(3aS,6aR)-2-(6-isocyanopyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-[(3R)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone.

Molecular Properties

Compound Name[(3aS,6aR)-2-(6-isocyanopyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-[(3R)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
PubChem CID164829658
Molecular FormulaC22H20F2N6O
Molecular Weight422.44 g/mol
Exact Mass422.17
IUPAC Name[(3aS,6aR)-2-(6-isocyanopyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-[(3R)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
SMILES[C-]#[N+]c1cc(N2C[C@H]3CC(C(=O)N4N=CC[C@@H]4c4cc(F)cc(F)c4)C[C@H]3C2)ncn1
InChIInChI=1S/C22H20F2N6O/c1-25-20-9-21(27-12-26-20)29-10-15-4-14(5-16(15)11-29)22(31)30-19(2-3-28-30)13-6-17(23)8-18(24)7-13/h3,6-9,12,14-16,19H,2,4-5,10-11H2/t14?,15-,16+,19-/m1/s1
InChIKeyCLXFMIPTBLPVDN-IHBAFOEMSA-N
XLogP3.73
TPSA66.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze [(3aS,6aR)-2-(6-isocyanopyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-[(3R)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone with MolForge

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Related Compounds

[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[2-(6-isocyanopyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methanone
CID 164829650
[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-(6-isocyanopyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methanone
CID 164829648
[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[1-(6-isocyanopyrimidin-4-yl)piperidin-4-yl]methanone
CID 177260559
[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[5-(6-isocyanopyrimidin-4-yl)-5-azaspiro[2.5]octan-8-yl]methanone
CID 164829703
N-[6-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidin-4-yl]acetamide
CID 134521391
5-[3-(5-fluoro-3-pyridinyl)-3,4-dihydropyrazole-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid
CID 175196380
2-[5-[3-(5-fluoro-3-pyridinyl)-3,4-dihydropyrazole-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyrimidine-4-carboxamide
CID 155273169
[(3R)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3-azabicyclo[3.1.1]heptan-6-yl]methanone
CID 153366893
[1-(2-aminopyrimidin-4-yl)piperidin-4-yl]-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 134521628
4-azaspiro[2.5]octan-7-yl-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone;4-chloro-6-isocyanopyrimidine;tetrakis(6-[7-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-4-azaspiro[2.5]octan-4-yl]pyrimidine-4-carboxamide);[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-(6-isocyanopyrimidin-4-yl)-4-azaspiro[2.5]octan-7-yl]methanone;[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-spiro[2.5]octan-7-ylmethanone;spiro[2.5]octane-7-carboxylic acid
CID 167545485
[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-spiro[2.5]octan-7-ylmethanone
CID 167545486
6-[7-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-4-azaspiro[2.5]octan-4-yl]pyrimidine-4-carbonitrile
CID 155273143

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aR)-2-(6-isocyanopyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-[(3R)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone?
The IUPAC name of [(3aS,6aR)-2-(6-isocyanopyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-[(3R)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone (CID 164829658) is [(3aS,6aR)-2-(6-isocyanopyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-[(3R)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone.
What is the SMILES notation for [(3aS,6aR)-2-(6-isocyanopyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-[(3R)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone?
The canonical SMILES for [(3aS,6aR)-2-(6-isocyanopyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-[(3R)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone is [C-]#[N+]c1cc(N2C[C@H]3CC(C(=O)N4N=CC[C@@H]4c4cc(F)cc(F)c4)C[C@H]3C2)ncn1.
What is the InChIKey of [(3aS,6aR)-2-(6-isocyanopyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-[(3R)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone?
The InChIKey is CLXFMIPTBLPVDN-IHBAFOEMSA-N. The full InChI is InChI=1S/C22H20F2N6O/c1-25-20-9-21(27-12-26-20)29-10-15-4-14(5-16(15)11-29)22(31)30-19(2-3-28-30)13-6-17(23)8-18(24)7-13/h3,6-9,12,14-16,19H,2,4-5,10-11H2/t14?,15-,16+,19-/m1/s1.
What are the key properties of [(3aS,6aR)-2-(6-isocyanopyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-[(3R)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone?
[(3aS,6aR)-2-(6-isocyanopyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-[(3R)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone has a molecular weight of 422.44 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aR)-2-(6-isocyanopyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-[(3R)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone is sourced from PubChem (CID 164829658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).