(3R)-3-[(5-bromo-3-fluoro-1H-indol-2-yl)methylcarbamoyl-cyclopropylamino]piperidine-1-carboxamide

C19H23BrFN5O2 — CID 176708355

IUPAC(3R)-3-[(5-bromo-3-fluoro-1H-indol-2-yl)methylcarbamoyl-cyclopropylamino]piperidine-1-carboxamide
SMILESNC(=O)N1CCC[C@@H](N(C(=O)NCc2[nH]c3ccc(Br)cc3c2F)C2CC2)C1
InChIInChI=1S/C19H23BrFN5O2/c20-11-3-6-15-14(8-11)17(21)16(24-15)9-23-19(28)26(12-4-5-12)13-2-1-7-25(10-13)18(22)27/h3,6,8,12-13,24H,1-2,4-5,7,9-10H2,(H2,22,27)(H,23,28)/t13-/m1/s1
InChIKeyOYEQKMFMWRCNFG-CYBMUJFWSA-N
MW452.33 g/mol
LogP3.29
Rot. Bonds4

About (3R)-3-[(5-bromo-3-fluoro-1H-indol-2-yl)methylcarbamoyl-cyclopropylamino]piperidine-1-carboxamide

(3R)-3-[(5-bromo-3-fluoro-1H-indol-2-yl)methylcarbamoyl-cyclopropylamino]piperidine-1-carboxamide (PubChem CID 176708355) has the molecular formula C19H23BrFN5O2 and a molecular weight of 452.33 g/mol. Its IUPAC name is (3R)-3-[(5-bromo-3-fluoro-1H-indol-2-yl)methylcarbamoyl-cyclopropylamino]piperidine-1-carboxamide.

Molecular Properties

Compound Name(3R)-3-[(5-bromo-3-fluoro-1H-indol-2-yl)methylcarbamoyl-cyclopropylamino]piperidine-1-carboxamide
PubChem CID176708355
Molecular FormulaC19H23BrFN5O2
Molecular Weight452.33 g/mol
Exact Mass451.10
IUPAC Name(3R)-3-[(5-bromo-3-fluoro-1H-indol-2-yl)methylcarbamoyl-cyclopropylamino]piperidine-1-carboxamide
SMILESNC(=O)N1CCC[C@@H](N(C(=O)NCc2[nH]c3ccc(Br)cc3c2F)C2CC2)C1
InChIInChI=1S/C19H23BrFN5O2/c20-11-3-6-15-14(8-11)17(21)16(24-15)9-23-19(28)26(12-4-5-12)13-2-1-7-25(10-13)18(22)27/h3,6,8,12-13,24H,1-2,4-5,7,9-10H2,(H2,22,27)(H,23,28)/t13-/m1/s1
InChIKeyOYEQKMFMWRCNFG-CYBMUJFWSA-N
XLogP3.29
TPSA94.46 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.33
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-[cyclopropyl-[(5-ethyl-1H-indol-2-yl)methylcarbamoyl]amino]piperidine-1-carboxamide
CID 176708330
3-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(3-hydroxypropanoyl)piperidin-3-yl]urea
CID 165119648
(3R)-N-[(4-bromo-2-fluorophenyl)methyl]-3-[carbamoyl(cyclopropyl)amino]piperidine-1-carboxamide
CID 170731589
3-[cyclopropyl(2H-indazol-3-ylmethylcarbamoyl)amino]-N-methylpiperidine-1-carboxamide
CID 176708224
(3R)-3-[(5-chloro-6-fluoro-1H-indol-2-yl)methylcarbamoyl-cyclopropylamino]-N-methylpiperidine-1-carboxamide
CID 176708435
(3R)-3-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-N-(2-hydroxyethyl)piperidine-1-carboxamide
CID 165120152
(3R)-3-[(4-chloro-5-ethyl-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-N-methoxypiperidine-1-carboxamide
CID 165119771
3-[(4-chloro-2-fluoro-5-methylphenyl)methylcarbamoyl-cyclopropylamino]-N-methylpiperidine-1-carboxamide
CID 165119686
3-[(4-chloro-2-fluoro-5-methylphenyl)methylcarbamoyl-cyclopropylamino]-N-cyclopropylpiperidine-1-carboxamide
CID 177106134
3-[(6-cyanonaphthalen-2-yl)methylcarbamoyl-cyclopropylamino]-N-methylpiperidine-1-carboxamide
CID 176713128
(3R)-3-[carbamoyl(cyclopropyl)amino]-N-[(4-ethyl-2-fluorophenyl)methyl]piperidine-1-carboxamide
CID 170731630
[3-[cyclopropyl-[[3-fluoro-5-methyl-4-(2-methylprop-1-enyl)-1H-pyrrol-2-yl]methylcarbamoyl]amino]piperidin-1-yl]oxy-methylazanide;yttrium
CID 176708194

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(5-bromo-3-fluoro-1H-indol-2-yl)methylcarbamoyl-cyclopropylamino]piperidine-1-carboxamide?
The IUPAC name of (3R)-3-[(5-bromo-3-fluoro-1H-indol-2-yl)methylcarbamoyl-cyclopropylamino]piperidine-1-carboxamide (CID 176708355) is (3R)-3-[(5-bromo-3-fluoro-1H-indol-2-yl)methylcarbamoyl-cyclopropylamino]piperidine-1-carboxamide.
What is the SMILES notation for (3R)-3-[(5-bromo-3-fluoro-1H-indol-2-yl)methylcarbamoyl-cyclopropylamino]piperidine-1-carboxamide?
The canonical SMILES for (3R)-3-[(5-bromo-3-fluoro-1H-indol-2-yl)methylcarbamoyl-cyclopropylamino]piperidine-1-carboxamide is NC(=O)N1CCC[C@@H](N(C(=O)NCc2[nH]c3ccc(Br)cc3c2F)C2CC2)C1.
What is the InChIKey of (3R)-3-[(5-bromo-3-fluoro-1H-indol-2-yl)methylcarbamoyl-cyclopropylamino]piperidine-1-carboxamide?
The InChIKey is OYEQKMFMWRCNFG-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H23BrFN5O2/c20-11-3-6-15-14(8-11)17(21)16(24-15)9-23-19(28)26(12-4-5-12)13-2-1-7-25(10-13)18(22)27/h3,6,8,12-13,24H,1-2,4-5,7,9-10H2,(H2,22,27)(H,23,28)/t13-/m1/s1.
What are the key properties of (3R)-3-[(5-bromo-3-fluoro-1H-indol-2-yl)methylcarbamoyl-cyclopropylamino]piperidine-1-carboxamide?
(3R)-3-[(5-bromo-3-fluoro-1H-indol-2-yl)methylcarbamoyl-cyclopropylamino]piperidine-1-carboxamide has a molecular weight of 452.33 g/mol, XLogP of 3.29, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(5-bromo-3-fluoro-1H-indol-2-yl)methylcarbamoyl-cyclopropylamino]piperidine-1-carboxamide is sourced from PubChem (CID 176708355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).