1-[(1S,2R,4R)-2-(aminomethyl)-4-(dimethylamino)cyclohexyl]-3-[4-(difluoromethoxy)anilino]pyrazole-4-carboxamide

C20H28F2N6O2 — CID 130286066

IUPAC1-[(1S,2R,4R)-2-(aminomethyl)-4-(dimethylamino)cyclohexyl]-3-[4-(difluoromethoxy)anilino]pyrazole-4-carboxamide
SMILESCN(C)[C@@H]1CC[C@H](n2cc(C(N)=O)c(Nc3ccc(OC(F)F)cc3)n2)[C@@H](CN)C1
InChIInChI=1S/C20H28F2N6O2/c1-27(2)14-5-8-17(12(9-14)10-23)28-11-16(18(24)29)19(26-28)25-13-3-6-15(7-4-13)30-20(21)22/h3-4,6-7,11-12,14,17,20H,5,8-10,23H2,1-2H3,(H2,24,29)(H,25,26)/t12-,14-,17+/m1/s1
InChIKeyIPIXWEHXQIKUGA-MRRJBJDNSA-N
MW422.48 g/mol
LogP2.56
Rot. Bonds8

About 1-[(1S,2R,4R)-2-(aminomethyl)-4-(dimethylamino)cyclohexyl]-3-[4-(difluoromethoxy)anilino]pyrazole-4-carboxamide

1-[(1S,2R,4R)-2-(aminomethyl)-4-(dimethylamino)cyclohexyl]-3-[4-(difluoromethoxy)anilino]pyrazole-4-carboxamide (PubChem CID 130286066) has the molecular formula C20H28F2N6O2 and a molecular weight of 422.48 g/mol. Its IUPAC name is 1-[(1S,2R,4R)-2-(aminomethyl)-4-(dimethylamino)cyclohexyl]-3-[4-(difluoromethoxy)anilino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(1S,2R,4R)-2-(aminomethyl)-4-(dimethylamino)cyclohexyl]-3-[4-(difluoromethoxy)anilino]pyrazole-4-carboxamide
PubChem CID130286066
Molecular FormulaC20H28F2N6O2
Molecular Weight422.48 g/mol
Exact Mass422.22
IUPAC Name1-[(1S,2R,4R)-2-(aminomethyl)-4-(dimethylamino)cyclohexyl]-3-[4-(difluoromethoxy)anilino]pyrazole-4-carboxamide
SMILESCN(C)[C@@H]1CC[C@H](n2cc(C(N)=O)c(Nc3ccc(OC(F)F)cc3)n2)[C@@H](CN)C1
InChIInChI=1S/C20H28F2N6O2/c1-27(2)14-5-8-17(12(9-14)10-23)28-11-16(18(24)29)19(26-28)25-13-3-6-15(7-4-13)30-20(21)22/h3-4,6-7,11-12,14,17,20H,5,8-10,23H2,1-2H3,(H2,24,29)(H,25,26)/t12-,14-,17+/m1/s1
InChIKeyIPIXWEHXQIKUGA-MRRJBJDNSA-N
XLogP2.56
TPSA111.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[(1S,2R,4R)-2-(aminomethyl)-4-(dimethylamino)cyclohexyl]-3-[4-(difluoromethoxy)anilino]pyrazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N~2~-(1-Cyclopentyl-4-Oxo-4,7-Dihydro-1h-Pyrazolo[3,4-D]pyrimidin-6-Yl)-N-(4-Methoxyphenyl)-D-Alaninamide
CID 135566935
1-(4-methoxyphenyl)-3-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-yl}methyl)phenyl]urea
CID 135869429
1-[4-(benzyloxy)phenyl]-3-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-yl}methyl)phenyl]urea
CID 135869431
1-[(3R,4S)-4-cyanooxan-3-yl]-3-[4-(difluoromethoxy)anilino]pyrazole-4-carboxamide
CID 137660124
5,7-Difluoro-2-propan-2-yl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaen-14-one
CID 155520832
6-(3-fluorophenyl)-5-(4-methoxyphenyl)-1-(4-methylphenyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 15990659
[5-Amino-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]-piperidin-4-ylmethanone
CID 92570374
2-[(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]-N-(4-methoxyphenyl)acetamide
CID 136087044
N-(4-methoxyphenyl)-2-[(4-oxo-1-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]acetamide
CID 136087047
1-[(3R,4S)-4-cyanooxan-3-yl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide
CID 89470735
1-[(1S,2S,4S)-4-(azetidin-1-yl)-2-cyanocyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide
CID 89470788
1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide
CID 89471215

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,4R)-2-(aminomethyl)-4-(dimethylamino)cyclohexyl]-3-[4-(difluoromethoxy)anilino]pyrazole-4-carboxamide?
The IUPAC name of 1-[(1S,2R,4R)-2-(aminomethyl)-4-(dimethylamino)cyclohexyl]-3-[4-(difluoromethoxy)anilino]pyrazole-4-carboxamide (CID 130286066) is 1-[(1S,2R,4R)-2-(aminomethyl)-4-(dimethylamino)cyclohexyl]-3-[4-(difluoromethoxy)anilino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(1S,2R,4R)-2-(aminomethyl)-4-(dimethylamino)cyclohexyl]-3-[4-(difluoromethoxy)anilino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(1S,2R,4R)-2-(aminomethyl)-4-(dimethylamino)cyclohexyl]-3-[4-(difluoromethoxy)anilino]pyrazole-4-carboxamide is CN(C)[C@@H]1CC[C@H](n2cc(C(N)=O)c(Nc3ccc(OC(F)F)cc3)n2)[C@@H](CN)C1.
What is the InChIKey of 1-[(1S,2R,4R)-2-(aminomethyl)-4-(dimethylamino)cyclohexyl]-3-[4-(difluoromethoxy)anilino]pyrazole-4-carboxamide?
The InChIKey is IPIXWEHXQIKUGA-MRRJBJDNSA-N. The full InChI is InChI=1S/C20H28F2N6O2/c1-27(2)14-5-8-17(12(9-14)10-23)28-11-16(18(24)29)19(26-28)25-13-3-6-15(7-4-13)30-20(21)22/h3-4,6-7,11-12,14,17,20H,5,8-10,23H2,1-2H3,(H2,24,29)(H,25,26)/t12-,14-,17+/m1/s1.
What are the key properties of 1-[(1S,2R,4R)-2-(aminomethyl)-4-(dimethylamino)cyclohexyl]-3-[4-(difluoromethoxy)anilino]pyrazole-4-carboxamide?
1-[(1S,2R,4R)-2-(aminomethyl)-4-(dimethylamino)cyclohexyl]-3-[4-(difluoromethoxy)anilino]pyrazole-4-carboxamide has a molecular weight of 422.48 g/mol, XLogP of 2.56, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,4R)-2-(aminomethyl)-4-(dimethylamino)cyclohexyl]-3-[4-(difluoromethoxy)anilino]pyrazole-4-carboxamide is sourced from PubChem (CID 130286066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).