1-[1-(aminomethyl)-4-(2-methoxyethylamino)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide

C20H29FN6O2 — CID 123533417

IUPAC1-[1-(aminomethyl)-4-(2-methoxyethylamino)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESCOCCNC1CCC(CN)(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CC1
InChIInChI=1S/C20H29FN6O2/c1-29-11-10-24-15-6-8-20(13-22,9-7-15)27-12-17(18(23)28)19(26-27)25-16-4-2-14(21)3-5-16/h2-5,12,15,24H,6-11,13,22H2,1H3,(H2,23,28)(H,25,26)
InChIKeyBTTMPHAGIIMOKM-UHFFFAOYSA-N
MW404.49 g/mol
LogP1.70
Rot. Bonds9

About 1-[1-(aminomethyl)-4-(2-methoxyethylamino)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide

1-[1-(aminomethyl)-4-(2-methoxyethylamino)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (PubChem CID 123533417) has the molecular formula C20H29FN6O2 and a molecular weight of 404.49 g/mol. Its IUPAC name is 1-[1-(aminomethyl)-4-(2-methoxyethylamino)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[1-(aminomethyl)-4-(2-methoxyethylamino)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
PubChem CID123533417
Molecular FormulaC20H29FN6O2
Molecular Weight404.49 g/mol
Exact Mass404.23
IUPAC Name1-[1-(aminomethyl)-4-(2-methoxyethylamino)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESCOCCNC1CCC(CN)(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CC1
InChIInChI=1S/C20H29FN6O2/c1-29-11-10-24-15-6-8-20(13-22,9-7-15)27-12-17(18(23)28)19(26-27)25-16-4-2-14(21)3-5-16/h2-5,12,15,24H,6-11,13,22H2,1H3,(H2,23,28)(H,25,26)
InChIKeyBTTMPHAGIIMOKM-UHFFFAOYSA-N
XLogP1.70
TPSA120.22 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 51.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(cyanomethyl)-4-(cyclohexylamino)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 89462330
1-[4-(aminomethyl)-1-(6-methyl-2-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 134407920
1-[1-(cyanomethyl)-4-(3-hydroxyazetidin-1-yl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 89473471
1-[4-(aminomethyl)-1-(6-cyano-2-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 134407587
1-[4-(cyanomethyl)-1-(cyclopropylmethyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 89473423
2-methoxyethyl (3S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-ethynylpiperidine-1-carboxylate
CID 129199296
1-[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 89462146
2-methoxyethyl 4-[(1S)-1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]piperidine-1-carboxylate
CID 86729458
1-[4-(cyanomethyl)-1-pyridin-4-ylpiperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 71535412
3-methoxypropyl (3R,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
CID 90348908
(3R,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-(2-methoxyethyl)piperidine-1-carboxylic acid
CID 90343499
4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-(2-methoxyethyl)piperidine-1-carboxylic acid
CID 90343870

Frequently Asked Questions

What is the IUPAC name of 1-[1-(aminomethyl)-4-(2-methoxyethylamino)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The IUPAC name of 1-[1-(aminomethyl)-4-(2-methoxyethylamino)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (CID 123533417) is 1-[1-(aminomethyl)-4-(2-methoxyethylamino)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[1-(aminomethyl)-4-(2-methoxyethylamino)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The canonical SMILES for 1-[1-(aminomethyl)-4-(2-methoxyethylamino)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is COCCNC1CCC(CN)(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CC1.
What is the InChIKey of 1-[1-(aminomethyl)-4-(2-methoxyethylamino)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The InChIKey is BTTMPHAGIIMOKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN6O2/c1-29-11-10-24-15-6-8-20(13-22,9-7-15)27-12-17(18(23)28)19(26-27)25-16-4-2-14(21)3-5-16/h2-5,12,15,24H,6-11,13,22H2,1H3,(H2,23,28)(H,25,26).
What are the key properties of 1-[1-(aminomethyl)-4-(2-methoxyethylamino)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
1-[1-(aminomethyl)-4-(2-methoxyethylamino)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide has a molecular weight of 404.49 g/mol, XLogP of 1.70, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(aminomethyl)-4-(2-methoxyethylamino)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is sourced from PubChem (CID 123533417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).