3-[[(2S,4R)-2-[2-(5-bromo-2-methyl-3-pyridinyl)acetyl]-4-fluoropyrrolidine-1-carbonyl]amino]indole-1-carboxamide

C22H21BrFN5O3 — CID 159282909

IUPAC3-[[(2S,4R)-2-[2-(5-bromo-2-methyl-3-pyridinyl)acetyl]-4-fluoropyrrolidine-1-carbonyl]amino]indole-1-carboxamide
SMILESCc1ncc(Br)cc1CC(=O)[C@@H]1C[C@@H](F)CN1C(=O)Nc1cn(C(N)=O)c2ccccc12
InChIInChI=1S/C22H21BrFN5O3/c1-12-13(6-14(23)9-26-12)7-20(30)19-8-15(24)10-29(19)22(32)27-17-11-28(21(25)31)18-5-3-2-4-16(17)18/h2-6,9,11,15,19H,7-8,10H2,1H3,(H2,25,31)(H,27,32)/t15-,19+/m1/s1
InChIKeyKZDLYWCUVLRCCZ-BEFAXECRSA-N
MW502.34 g/mol
LogP3.79
Rot. Bonds4

About 3-[[(2S,4R)-2-[2-(5-bromo-2-methyl-3-pyridinyl)acetyl]-4-fluoropyrrolidine-1-carbonyl]amino]indole-1-carboxamide

3-[[(2S,4R)-2-[2-(5-bromo-2-methyl-3-pyridinyl)acetyl]-4-fluoropyrrolidine-1-carbonyl]amino]indole-1-carboxamide (PubChem CID 159282909) has the molecular formula C22H21BrFN5O3 and a molecular weight of 502.34 g/mol. Its IUPAC name is 3-[[(2S,4R)-2-[2-(5-bromo-2-methyl-3-pyridinyl)acetyl]-4-fluoropyrrolidine-1-carbonyl]amino]indole-1-carboxamide.

Molecular Properties

Compound Name3-[[(2S,4R)-2-[2-(5-bromo-2-methyl-3-pyridinyl)acetyl]-4-fluoropyrrolidine-1-carbonyl]amino]indole-1-carboxamide
PubChem CID159282909
Molecular FormulaC22H21BrFN5O3
Molecular Weight502.34 g/mol
Exact Mass501.08
IUPAC Name3-[[(2S,4R)-2-[2-(5-bromo-2-methyl-3-pyridinyl)acetyl]-4-fluoropyrrolidine-1-carbonyl]amino]indole-1-carboxamide
SMILESCc1ncc(Br)cc1CC(=O)[C@@H]1C[C@@H](F)CN1C(=O)Nc1cn(C(N)=O)c2ccccc12
InChIInChI=1S/C22H21BrFN5O3/c1-12-13(6-14(23)9-26-12)7-20(30)19-8-15(24)10-29(19)22(32)27-17-11-28(21(25)31)18-5-3-2-4-16(17)18/h2-6,9,11,15,19H,7-8,10H2,1H3,(H2,25,31)(H,27,32)/t15-,19+/m1/s1
InChIKeyKZDLYWCUVLRCCZ-BEFAXECRSA-N
XLogP3.79
TPSA110.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.34
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[(2S,4S)-4-amino-2-[3-(3-chloro-2-fluorophenyl)propanoyl]pyrrolidine-1-carbonyl]amino]indole-1-carboxamide
CID 157227470
(1R,3S,5R)-3-N-(5-bromo-3-pyridinyl)-2-N-(1-carbamoylindol-3-yl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
CID 71009561
3-[[(1R,2S,5S)-2-[2-(6-bromo-2-pyridinyl)acetyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]amino]indole-1-carboxamide
CID 159102212
(2S,3R)-1-[(1-carbamoylindol-3-yl)carbamoyl]-3-hydroxypyrrolidine-2-carboxylic acid
CID 130301641
(2S,4S)-4-amino-1-N-(1-carbamoylindol-3-yl)-2-N-(2-phenylethyl)pyrrolidine-1,2-dicarboxamide
CID 71009427
(2S,4S)-4-amino-1-N-(1-carbamoylindol-3-yl)-2-N-(3-phenoxypropyl)pyrrolidine-1,2-dicarboxamide
CID 71042230
methyl 3-bromo-5-[2-[(2S)-3-[(1-carbamoylindol-3-yl)carbamoyl]-1,3-thiazolidin-2-yl]-2-oxoethyl]benzoate
CID 161087243
(2S,4S)-4-amino-1-N-(1-carbamoylindol-3-yl)-2-N-[(3S)-3-phenylbutan-2-yl]pyrrolidine-1,2-dicarboxamide
CID 71042438
(2S)-2-[[(2S,4S)-4-amino-1-[(1-carbamoylindol-3-yl)carbamoyl]pyrrolidine-2-carbonyl]amino]-2-phenylacetic acid
CID 140600082
(2S,4R)-2-N-(1-acetylindol-3-yl)-1-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-1,2-dicarboxamide
CID 118322398
3-bromo-5-[[(2S)-1-[(1-carbamoylindol-3-yl)carbamoyl]pyrrolidine-2-carbonyl]amino]benzoic acid
CID 130322715
(2S,4R)-1-N-[1-acetyl-6-(2-methylpyrimidin-5-yl)indol-3-yl]-2-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-1,2-dicarboxamide
CID 126643505

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,4R)-2-[2-(5-bromo-2-methyl-3-pyridinyl)acetyl]-4-fluoropyrrolidine-1-carbonyl]amino]indole-1-carboxamide?
The IUPAC name of 3-[[(2S,4R)-2-[2-(5-bromo-2-methyl-3-pyridinyl)acetyl]-4-fluoropyrrolidine-1-carbonyl]amino]indole-1-carboxamide (CID 159282909) is 3-[[(2S,4R)-2-[2-(5-bromo-2-methyl-3-pyridinyl)acetyl]-4-fluoropyrrolidine-1-carbonyl]amino]indole-1-carboxamide.
What is the SMILES notation for 3-[[(2S,4R)-2-[2-(5-bromo-2-methyl-3-pyridinyl)acetyl]-4-fluoropyrrolidine-1-carbonyl]amino]indole-1-carboxamide?
The canonical SMILES for 3-[[(2S,4R)-2-[2-(5-bromo-2-methyl-3-pyridinyl)acetyl]-4-fluoropyrrolidine-1-carbonyl]amino]indole-1-carboxamide is Cc1ncc(Br)cc1CC(=O)[C@@H]1C[C@@H](F)CN1C(=O)Nc1cn(C(N)=O)c2ccccc12.
What is the InChIKey of 3-[[(2S,4R)-2-[2-(5-bromo-2-methyl-3-pyridinyl)acetyl]-4-fluoropyrrolidine-1-carbonyl]amino]indole-1-carboxamide?
The InChIKey is KZDLYWCUVLRCCZ-BEFAXECRSA-N. The full InChI is InChI=1S/C22H21BrFN5O3/c1-12-13(6-14(23)9-26-12)7-20(30)19-8-15(24)10-29(19)22(32)27-17-11-28(21(25)31)18-5-3-2-4-16(17)18/h2-6,9,11,15,19H,7-8,10H2,1H3,(H2,25,31)(H,27,32)/t15-,19+/m1/s1.
What are the key properties of 3-[[(2S,4R)-2-[2-(5-bromo-2-methyl-3-pyridinyl)acetyl]-4-fluoropyrrolidine-1-carbonyl]amino]indole-1-carboxamide?
3-[[(2S,4R)-2-[2-(5-bromo-2-methyl-3-pyridinyl)acetyl]-4-fluoropyrrolidine-1-carbonyl]amino]indole-1-carboxamide has a molecular weight of 502.34 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,4R)-2-[2-(5-bromo-2-methyl-3-pyridinyl)acetyl]-4-fluoropyrrolidine-1-carbonyl]amino]indole-1-carboxamide is sourced from PubChem (CID 159282909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).