(3aR,5R,6aS)-N-[4-(1,3-dimethylpyrazol-4-yl)-2,3-difluorophenyl]-3a-methyl-2-(2-methylbutyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-amine

C24H34F2N4 — CID 142563521

IUPAC(3aR,5R,6aS)-N-[4-(1,3-dimethylpyrazol-4-yl)-2,3-difluorophenyl]-3a-methyl-2-(2-methylbutyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-amine
SMILESCCC(C)CN1C[C@H]2C[C@@H](Nc3ccc(-c4cn(C)nc4C)c(F)c3F)C[C@@]2(C)C1
InChIInChI=1S/C24H34F2N4/c1-6-15(2)11-30-12-17-9-18(10-24(17,4)14-30)27-21-8-7-19(22(25)23(21)26)20-13-29(5)28-16(20)3/h7-8,13,15,17-18,27H,6,9-12,14H2,1-5H3/t15?,17-,18-,24+/m1/s1
InChIKeyKXJCQIKQAAKIBZ-XXJRSEJMSA-N
MW416.56 g/mol
LogP5.23
Rot. Bonds6

About (3aR,5R,6aS)-N-[4-(1,3-dimethylpyrazol-4-yl)-2,3-difluorophenyl]-3a-methyl-2-(2-methylbutyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-amine

(3aR,5R,6aS)-N-[4-(1,3-dimethylpyrazol-4-yl)-2,3-difluorophenyl]-3a-methyl-2-(2-methylbutyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-amine (PubChem CID 142563521) has the molecular formula C24H34F2N4 and a molecular weight of 416.56 g/mol. Its IUPAC name is (3aR,5R,6aS)-N-[4-(1,3-dimethylpyrazol-4-yl)-2,3-difluorophenyl]-3a-methyl-2-(2-methylbutyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-amine.

Molecular Properties

Compound Name(3aR,5R,6aS)-N-[4-(1,3-dimethylpyrazol-4-yl)-2,3-difluorophenyl]-3a-methyl-2-(2-methylbutyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-amine
PubChem CID142563521
Molecular FormulaC24H34F2N4
Molecular Weight416.56 g/mol
Exact Mass416.28
IUPAC Name(3aR,5R,6aS)-N-[4-(1,3-dimethylpyrazol-4-yl)-2,3-difluorophenyl]-3a-methyl-2-(2-methylbutyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-amine
SMILESCCC(C)CN1C[C@H]2C[C@@H](Nc3ccc(-c4cn(C)nc4C)c(F)c3F)C[C@@]2(C)C1
InChIInChI=1S/C24H34F2N4/c1-6-15(2)11-30-12-17-9-18(10-24(17,4)14-30)27-21-8-7-19(22(25)23(21)26)20-13-29(5)28-16(20)3/h7-8,13,15,17-18,27H,6,9-12,14H2,1-5H3/t15?,17-,18-,24+/m1/s1
InChIKeyKXJCQIKQAAKIBZ-XXJRSEJMSA-N
XLogP5.23
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.56
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,5R,6aS)-N-[4-(1,3-dimethylpyrazol-4-yl)-2,3-difluorophenyl]-3a-methyl-2-(2-methylbutyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-amine with MolForge

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Related Compounds

(3aS,6aR)-N-[4-(1,3-dimethylpyrazol-4-yl)-2,3-difluorophenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-amine;trihydrochloride
CID 165046157
(3aR,6aS)-N-[4-(1,3-dimethylpyrazol-4-yl)-2,3-difluorophenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-amine;dihydrochloride
CID 175996161
(3aS,6aR)-5-[[4-(1,3-dimethylpyrazol-4-yl)-2,3-difluorophenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;trihydrochloride
CID 159483667
1,3-dimethyl-N-(3-propan-2-ylcyclobutyl)pyrazol-4-amine
CID 103562440
6-(1,3-dimethylpyrazol-4-yl)-N-[[6-(2-methylpentyl)-6-azaspiro[2.5]octan-2-yl]methyl]pyridazin-3-amine
CID 137408946
2-(1,3-dimethylpyrazol-4-yl)-5-fluoro-N-methylaniline
CID 175313734
2-(3,3-dimethylbutyl)-N-[6-(1,3-dimethylpyrazol-4-yl)pyridazin-3-yl]-2-azaspiro[3.3]heptan-6-amine
CID 142611626
N-[3-(2-fluorophenyl)cyclobutyl]-1,3-dimethylpyrazol-4-amine
CID 104956005
N-[5-(1,3-dimethylpyrazol-4-yl)-2-pyridinyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-amine
CID 154696583
N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-1-ethylpiperidin-4-amine
CID 65197175
1,3-dimethyl-N-[(2-methylcyclopropyl)methyl]pyrazol-4-amine
CID 130708465
(3aR,6aS)-N-[5-(1,3-dimethylpyrazol-4-yl)-2-pyridinyl]-2-[(3-methyl-1-bicyclo[3.2.1]oct-5-enyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 156511272

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6aS)-N-[4-(1,3-dimethylpyrazol-4-yl)-2,3-difluorophenyl]-3a-methyl-2-(2-methylbutyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-amine?
The IUPAC name of (3aR,5R,6aS)-N-[4-(1,3-dimethylpyrazol-4-yl)-2,3-difluorophenyl]-3a-methyl-2-(2-methylbutyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-amine (CID 142563521) is (3aR,5R,6aS)-N-[4-(1,3-dimethylpyrazol-4-yl)-2,3-difluorophenyl]-3a-methyl-2-(2-methylbutyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-amine.
What is the SMILES notation for (3aR,5R,6aS)-N-[4-(1,3-dimethylpyrazol-4-yl)-2,3-difluorophenyl]-3a-methyl-2-(2-methylbutyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-amine?
The canonical SMILES for (3aR,5R,6aS)-N-[4-(1,3-dimethylpyrazol-4-yl)-2,3-difluorophenyl]-3a-methyl-2-(2-methylbutyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-amine is CCC(C)CN1C[C@H]2C[C@@H](Nc3ccc(-c4cn(C)nc4C)c(F)c3F)C[C@@]2(C)C1.
What is the InChIKey of (3aR,5R,6aS)-N-[4-(1,3-dimethylpyrazol-4-yl)-2,3-difluorophenyl]-3a-methyl-2-(2-methylbutyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-amine?
The InChIKey is KXJCQIKQAAKIBZ-XXJRSEJMSA-N. The full InChI is InChI=1S/C24H34F2N4/c1-6-15(2)11-30-12-17-9-18(10-24(17,4)14-30)27-21-8-7-19(22(25)23(21)26)20-13-29(5)28-16(20)3/h7-8,13,15,17-18,27H,6,9-12,14H2,1-5H3/t15?,17-,18-,24+/m1/s1.
What are the key properties of (3aR,5R,6aS)-N-[4-(1,3-dimethylpyrazol-4-yl)-2,3-difluorophenyl]-3a-methyl-2-(2-methylbutyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-amine?
(3aR,5R,6aS)-N-[4-(1,3-dimethylpyrazol-4-yl)-2,3-difluorophenyl]-3a-methyl-2-(2-methylbutyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-amine has a molecular weight of 416.56 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6aS)-N-[4-(1,3-dimethylpyrazol-4-yl)-2,3-difluorophenyl]-3a-methyl-2-(2-methylbutyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-amine is sourced from PubChem (CID 142563521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).