N-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]phenyl]-2-[3-(difluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetamide

C22H27F2N5O — CID 124837427

IUPACN-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]phenyl]-2-[3-(difluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetamide
SMILESO=C(Cn1nc(C(F)F)c2c1CCC2)Nc1ccc(N2CCN3CCC[C@H]3C2)cc1
InChIInChI=1S/C22H27F2N5O/c23-22(24)21-18-4-1-5-19(18)29(26-21)14-20(30)25-15-6-8-16(9-7-15)28-12-11-27-10-2-3-17(27)13-28/h6-9,17,22H,1-5,10-14H2,(H,25,30)/t17-/m0/s1
InChIKeyLGZYSMIYCRLFCD-KRWDZBQOSA-N
MW415.49 g/mol
LogP3.23
Rot. Bonds5

About N-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]phenyl]-2-[3-(difluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetamide

N-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]phenyl]-2-[3-(difluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetamide (PubChem CID 124837427) has the molecular formula C22H27F2N5O and a molecular weight of 415.49 g/mol. Its IUPAC name is N-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]phenyl]-2-[3-(difluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]phenyl]-2-[3-(difluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetamide
PubChem CID124837427
Molecular FormulaC22H27F2N5O
Molecular Weight415.49 g/mol
Exact Mass415.22
IUPAC NameN-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]phenyl]-2-[3-(difluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetamide
SMILESO=C(Cn1nc(C(F)F)c2c1CCC2)Nc1ccc(N2CCN3CCC[C@H]3C2)cc1
InChIInChI=1S/C22H27F2N5O/c23-22(24)21-18-4-1-5-19(18)29(26-21)14-20(30)25-15-6-8-16(9-7-15)28-12-11-27-10-2-3-17(27)13-28/h6-9,17,22H,1-5,10-14H2,(H,25,30)/t17-/m0/s1
InChIKeyLGZYSMIYCRLFCD-KRWDZBQOSA-N
XLogP3.23
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze N-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]phenyl]-2-[3-(difluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetamide with MolForge

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Related Compounds

N-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]prop-2-enamide
CID 139018784
4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzoic acid
CID 79934834
N-[4-(4-cyclopentylpiperazin-1-yl)phenyl]-2-(oxan-2-yl)acetamide
CID 110621036
N-[1-(3-chloro-2-pyridinyl)pyrazol-3-yl]-2-[3-(difluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetamide
CID 155960964
N-(4-acetylphenyl)-2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetamide
CID 19526729
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)benzoic acid
CID 63150848
N-[4-(4-cyclopropylpiperazin-1-yl)phenyl]-2-(4-fluorophenyl)acetamide
CID 110288057
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-(4-cyanophenyl)acetamide
CID 79927603
N-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-2-methylpropanamide
CID 112502772
2-(4-piperidin-1-ylphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79922742
N-[4-(4-cyclopropylpiperazin-1-yl)phenyl]-2-(oxan-2-yl)acetamide
CID 110627164
2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-phenylacetamide
CID 19526769

Frequently Asked Questions

What is the IUPAC name of N-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]phenyl]-2-[3-(difluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetamide?
The IUPAC name of N-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]phenyl]-2-[3-(difluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetamide (CID 124837427) is N-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]phenyl]-2-[3-(difluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetamide.
What is the SMILES notation for N-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]phenyl]-2-[3-(difluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetamide?
The canonical SMILES for N-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]phenyl]-2-[3-(difluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetamide is O=C(Cn1nc(C(F)F)c2c1CCC2)Nc1ccc(N2CCN3CCC[C@H]3C2)cc1.
What is the InChIKey of N-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]phenyl]-2-[3-(difluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetamide?
The InChIKey is LGZYSMIYCRLFCD-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H27F2N5O/c23-22(24)21-18-4-1-5-19(18)29(26-21)14-20(30)25-15-6-8-16(9-7-15)28-12-11-27-10-2-3-17(27)13-28/h6-9,17,22H,1-5,10-14H2,(H,25,30)/t17-/m0/s1.
What are the key properties of N-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]phenyl]-2-[3-(difluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetamide?
N-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]phenyl]-2-[3-(difluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetamide has a molecular weight of 415.49 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]phenyl]-2-[3-(difluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetamide is sourced from PubChem (CID 124837427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).