1-[2-(3-acetyl-6-pyrimidin-2-yloxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide

C28H24ClF2N5O4 — CID 123620559

IUPAC1-[2-(3-acetyl-6-pyrimidin-2-yloxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2CC(F)CC2C(=O)NCc2cccc(Cl)c2F)c2cc(Oc3ncccn3)ccc12
InChIInChI=1S/C28H24ClF2N5O4/c1-16(37)21-14-35(23-11-19(6-7-20(21)23)40-28-32-8-3-9-33-28)15-25(38)36-13-18(30)10-24(36)27(39)34-12-17-4-2-5-22(29)26(17)31/h2-9,11,14,18,24H,10,12-13,15H2,1H3,(H,34,39)
InChIKeyTUUDHGQIZFDFNK-UHFFFAOYSA-N
MW567.98 g/mol
LogP4.47
Rot. Bonds8

About 1-[2-(3-acetyl-6-pyrimidin-2-yloxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide

1-[2-(3-acetyl-6-pyrimidin-2-yloxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 123620559) has the molecular formula C28H24ClF2N5O4 and a molecular weight of 567.98 g/mol. Its IUPAC name is 1-[2-(3-acetyl-6-pyrimidin-2-yloxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-(3-acetyl-6-pyrimidin-2-yloxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID123620559
Molecular FormulaC28H24ClF2N5O4
Molecular Weight567.98 g/mol
Exact Mass567.15
IUPAC Name1-[2-(3-acetyl-6-pyrimidin-2-yloxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2CC(F)CC2C(=O)NCc2cccc(Cl)c2F)c2cc(Oc3ncccn3)ccc12
InChIInChI=1S/C28H24ClF2N5O4/c1-16(37)21-14-35(23-11-19(6-7-20(21)23)40-28-32-8-3-9-33-28)15-25(38)36-13-18(30)10-24(36)27(39)34-12-17-4-2-5-22(29)26(17)31/h2-9,11,14,18,24H,10,12-13,15H2,1H3,(H,34,39)
InChIKeyTUUDHGQIZFDFNK-UHFFFAOYSA-N
XLogP4.47
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.98
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(3-Imidazol-1-yl-propyl)-7-methoxy-3,5-dihydro-pyrimido[5,4-b]indol-4-one
CID 932398
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CID 10697758
2-(5-(3-(2,4-difluorophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine-7-carbonyl)-6-methoxy-1-methyl-1H-indol-3-yl)-N,N-dimethyl-2-oxoacetamide
CID 44426974
1-(1H-indol-3-yl)-2-((3-methoxyphenyl)amino)-2-(pyrimidin-5-yl)ethanone
CID 86728618
US20230348426, Example 717
CID 169319052
1-[5-[[4-(4-Methoxyphenyl)pyrimidin-2-yl]amino]-1-methylindol-3-yl]-2-piperidin-1-ylethane-1,2-dione
CID 137653541
(2S,4R)-1-[2-[3-acetyl-6-(trifluoromethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 57519913
1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-phenylmethoxyindole-3-carboxamide
CID 68283015
(1R,3S,5R)-2-[2-(3-acetyl-6-phenylmethoxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 68283036
1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-(difluoromethoxy)indole-3-carboxamide
CID 68283060
(3-Carbamoyl-1-{2-[(2S,4R)-2-(3-chloro-2-fluoro-benzylcarbamoyl)-4-fluoro-pyrrolidin-1-yl]-2-oxo-ethyl}-1H-indol-6-yloxy)-acetic acid methyl ester
CID 68283320
1-{2-[(2S,4R)-2-(3-Chloro-2-fluoro-benzylcarbamoyl)-4-fluoro-pyrrolidin-1-yl]-2-oxo-ethyl}-6-(1H-tetrazol-5-ylmethoxy)-1H-indole-3-carboxylic acid amide
CID 68283500

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-acetyl-6-pyrimidin-2-yloxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-(3-acetyl-6-pyrimidin-2-yloxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide (CID 123620559) is 1-[2-(3-acetyl-6-pyrimidin-2-yloxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-(3-acetyl-6-pyrimidin-2-yloxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-(3-acetyl-6-pyrimidin-2-yloxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2CC(F)CC2C(=O)NCc2cccc(Cl)c2F)c2cc(Oc3ncccn3)ccc12.
What is the InChIKey of 1-[2-(3-acetyl-6-pyrimidin-2-yloxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is TUUDHGQIZFDFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClF2N5O4/c1-16(37)21-14-35(23-11-19(6-7-20(21)23)40-28-32-8-3-9-33-28)15-25(38)36-13-18(30)10-24(36)27(39)34-12-17-4-2-5-22(29)26(17)31/h2-9,11,14,18,24H,10,12-13,15H2,1H3,(H,34,39).
What are the key properties of 1-[2-(3-acetyl-6-pyrimidin-2-yloxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
1-[2-(3-acetyl-6-pyrimidin-2-yloxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 567.98 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-acetyl-6-pyrimidin-2-yloxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 123620559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).