methyl 3-[cyclopropyl-[(5,7-difluoro-1H-indol-2-yl)methylcarbamoyl]amino]-5-(hydroxymethyl)piperidine-1-carboxylate

C21H26F2N4O4 — CID 176708198

IUPACmethyl 3-[cyclopropyl-[(5,7-difluoro-1H-indol-2-yl)methylcarbamoyl]amino]-5-(hydroxymethyl)piperidine-1-carboxylate
SMILESCOC(=O)N1CC(CO)CC(N(C(=O)NCc2cc3cc(F)cc(F)c3[nH]2)C2CC2)C1
InChIInChI=1S/C21H26F2N4O4/c1-31-21(30)26-9-12(11-28)4-17(10-26)27(16-2-3-16)20(29)24-8-15-6-13-5-14(22)7-18(23)19(13)25-15/h5-7,12,16-17,25,28H,2-4,8-11H2,1H3,(H,24,29)
InChIKeyGLPGMSVHNKHWSF-UHFFFAOYSA-N
MW436.46 g/mol
LogP2.57
Rot. Bonds5

About methyl 3-[cyclopropyl-[(5,7-difluoro-1H-indol-2-yl)methylcarbamoyl]amino]-5-(hydroxymethyl)piperidine-1-carboxylate

methyl 3-[cyclopropyl-[(5,7-difluoro-1H-indol-2-yl)methylcarbamoyl]amino]-5-(hydroxymethyl)piperidine-1-carboxylate (PubChem CID 176708198) has the molecular formula C21H26F2N4O4 and a molecular weight of 436.46 g/mol. Its IUPAC name is methyl 3-[cyclopropyl-[(5,7-difluoro-1H-indol-2-yl)methylcarbamoyl]amino]-5-(hydroxymethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[cyclopropyl-[(5,7-difluoro-1H-indol-2-yl)methylcarbamoyl]amino]-5-(hydroxymethyl)piperidine-1-carboxylate
PubChem CID176708198
Molecular FormulaC21H26F2N4O4
Molecular Weight436.46 g/mol
Exact Mass436.19
IUPAC Namemethyl 3-[cyclopropyl-[(5,7-difluoro-1H-indol-2-yl)methylcarbamoyl]amino]-5-(hydroxymethyl)piperidine-1-carboxylate
SMILESCOC(=O)N1CC(CO)CC(N(C(=O)NCc2cc3cc(F)cc(F)c3[nH]2)C2CC2)C1
InChIInChI=1S/C21H26F2N4O4/c1-31-21(30)26-9-12(11-28)4-17(10-26)27(16-2-3-16)20(29)24-8-15-6-13-5-14(22)7-18(23)19(13)25-15/h5-7,12,16-17,25,28H,2-4,8-11H2,1H3,(H,24,29)
InChIKeyGLPGMSVHNKHWSF-UHFFFAOYSA-N
XLogP2.57
TPSA97.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3R,5S)-3-[cyclopropyl-[(5,7-difluoro-1H-indol-2-yl)methylcarbamoyl]amino]-5-(hydroxymethyl)piperidine-1-carboxylate
CID 176708327
methyl 3-[(4-chloro-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-5-(hydroxymethyl)piperidine-1-carboxylate
CID 171091996
3-[cyclopropyl-[(6,8-difluoronaphthalen-2-yl)methylcarbamoyl]amino]-N-methylpiperidine-1-carboxamide;3-[cyclopropyl-[(7-methylnaphthalen-2-yl)methylcarbamoyl]amino]-5-(hydroxymethyl)-N-methylpiperidine-1-carboxamide
CID 176713112
ethane;methyl (1Z)-3-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-5-(hydroxymethyl)piperidine-1-carbohydrazonate
CID 171091707
amino 3-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-5-(hydroxymethyl)-N-methylpiperidine-1-carboximidate
CID 171091769
(3R)-3-[(5-chloro-6-fluoro-1H-indol-2-yl)methylcarbamoyl-cyclopropylamino]-N-methylpiperidine-1-carboxamide
CID 176708435
(3R,5S)-3-[cyclopropyl-[[2,5-difluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-5-(methoxymethyl)-N-methylpiperidine-1-carboxamide
CID 171091808
3-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-5-(2-hydroxyethyl)-N-methylpiperidine-1-carboxamide
CID 171091674
1-cyclopropyl-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-1-[(3R,5S)-5-(hydroxymethyl)-1-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-3-yl]urea
CID 171091514
1-[(3R,5R)-1-acetyl-5-(cyanomethyl)piperidin-3-yl]-1-cyclopropyl-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]urea
CID 171091974
1-cyclopropyl-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-1-[(3R,5S)-5-(hydroxymethyl)-1-(1,3,4-oxadiazol-2-yl)piperidin-3-yl]urea
CID 171091439
(3R,5R)-3-(cyanomethyl)-5-[cyclopropyl-[(4-cyclopropyl-2-fluorophenyl)methylcarbamoyl]amino]-N-methylpiperidine-1-carboxamide
CID 171091642

Frequently Asked Questions

What is the IUPAC name of methyl 3-[cyclopropyl-[(5,7-difluoro-1H-indol-2-yl)methylcarbamoyl]amino]-5-(hydroxymethyl)piperidine-1-carboxylate?
The IUPAC name of methyl 3-[cyclopropyl-[(5,7-difluoro-1H-indol-2-yl)methylcarbamoyl]amino]-5-(hydroxymethyl)piperidine-1-carboxylate (CID 176708198) is methyl 3-[cyclopropyl-[(5,7-difluoro-1H-indol-2-yl)methylcarbamoyl]amino]-5-(hydroxymethyl)piperidine-1-carboxylate.
What is the SMILES notation for methyl 3-[cyclopropyl-[(5,7-difluoro-1H-indol-2-yl)methylcarbamoyl]amino]-5-(hydroxymethyl)piperidine-1-carboxylate?
The canonical SMILES for methyl 3-[cyclopropyl-[(5,7-difluoro-1H-indol-2-yl)methylcarbamoyl]amino]-5-(hydroxymethyl)piperidine-1-carboxylate is COC(=O)N1CC(CO)CC(N(C(=O)NCc2cc3cc(F)cc(F)c3[nH]2)C2CC2)C1.
What is the InChIKey of methyl 3-[cyclopropyl-[(5,7-difluoro-1H-indol-2-yl)methylcarbamoyl]amino]-5-(hydroxymethyl)piperidine-1-carboxylate?
The InChIKey is GLPGMSVHNKHWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N4O4/c1-31-21(30)26-9-12(11-28)4-17(10-26)27(16-2-3-16)20(29)24-8-15-6-13-5-14(22)7-18(23)19(13)25-15/h5-7,12,16-17,25,28H,2-4,8-11H2,1H3,(H,24,29).
What are the key properties of methyl 3-[cyclopropyl-[(5,7-difluoro-1H-indol-2-yl)methylcarbamoyl]amino]-5-(hydroxymethyl)piperidine-1-carboxylate?
methyl 3-[cyclopropyl-[(5,7-difluoro-1H-indol-2-yl)methylcarbamoyl]amino]-5-(hydroxymethyl)piperidine-1-carboxylate has a molecular weight of 436.46 g/mol, XLogP of 2.57, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[cyclopropyl-[(5,7-difluoro-1H-indol-2-yl)methylcarbamoyl]amino]-5-(hydroxymethyl)piperidine-1-carboxylate is sourced from PubChem (CID 176708198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).