2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(6-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-N-(6-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;hydrochloride

C52H49Cl3F2N14O7 — CID 159868319

IUPAC2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(6-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-N-(6-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;hydrochloride
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Cl)n2)c2ccc(Nc3cncnc3)cc12.CC(=O)c1cn(CC(=O)O)c2ccc(Nc3cncnc3)cc12.Cl.O=C(Nc1cccc(Cl)n1)[C@@H]1C[C@@H](F)CN1
InChIInChI=1S/C26H23ClFN7O3.C16H14N4O3.C10H11ClFN3O.ClH/c1-15(36)20-12-34(21-6-5-17(8-19(20)21)31-18-9-29-14-30-10-18)13-25(37)35-11-16(28)7-22(35)26(38)33-24-4-2-3-23(27)32-24;1-10(21)14-7-20(8-16(22)23)15-3-2-11(4-13(14)15)19-12-5-17-9-18-6-12;11-8-2-1-3-9(14-8)15-10(16)7-4-6(12)5-13-7;/h2-6,8-10,12,14,16,22,31H,7,11,13H2,1H3,(H,32,33,38);2-7,9,19H,8H2,1H3,(H,22,23);1-3,6-7,13H,4-5H2,(H,14,15,16);1H/t16-,22+;;6-,7+;/m1.1./s1
InChIKeyNNMWPMQBYREGBC-XOWLEODYSA-N
MW1126.41 g/mol
LogP8.26
Rot. Bonds14

About 2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(6-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-N-(6-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;hydrochloride

2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(6-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-N-(6-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;hydrochloride (PubChem CID 159868319) has the molecular formula C52H49Cl3F2N14O7 and a molecular weight of 1126.41 g/mol. Its IUPAC name is 2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(6-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-N-(6-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(6-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-N-(6-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;hydrochloride
PubChem CID159868319
Molecular FormulaC52H49Cl3F2N14O7
Molecular Weight1126.41 g/mol
Exact Mass1124.29
IUPAC Name2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(6-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-N-(6-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;hydrochloride
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Cl)n2)c2ccc(Nc3cncnc3)cc12.CC(=O)c1cn(CC(=O)O)c2ccc(Nc3cncnc3)cc12.Cl.O=C(Nc1cccc(Cl)n1)[C@@H]1C[C@@H](F)CN1
InChIInChI=1S/C26H23ClFN7O3.C16H14N4O3.C10H11ClFN3O.ClH/c1-15(36)20-12-34(21-6-5-17(8-19(20)21)31-18-9-29-14-30-10-18)13-25(37)35-11-16(28)7-22(35)26(38)33-24-4-2-3-23(27)32-24;1-10(21)14-7-20(8-16(22)23)15-3-2-11(4-13(14)15)19-12-5-17-9-18-6-12;11-8-2-1-3-9(14-8)15-10(16)7-4-6(12)5-13-7;/h2-6,8-10,12,14,16,22,31H,7,11,13H2,1H3,(H,32,33,38);2-7,9,19H,8H2,1H3,(H,22,23);1-3,6-7,13H,4-5H2,(H,14,15,16);1H/t16-,22+;;6-,7+;/m1.1./s1
InChIKeyNNMWPMQBYREGBC-XOWLEODYSA-N
XLogP8.26
TPSA273.24 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001126.41
LogP ≤ 58.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(6-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-N-(6-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;hydrochloride with MolForge

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Related Compounds

N-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 118322363
(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-2-ylmethylcarbamoylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 118322406
(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylcarbamoylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 118322417
(2S,4R)-1-(2-(3-Acetyl-5-(pyrimidin-5-ylamino)-1H-indol-1-yl)acetyl)-N-((R)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl)-4-fluoropyrrolidine-2-carboxamide
CID 118322508
(2S,4R)-1-(2-(3-acetyl-5-(pyrimidin-5-ylamino)-1H-indol-1-yl)acetyl)-N-(6-chloropyridin-2-yl)-4-fluoropyrrolidine-2-carboxamide
CID 118322517
US10660876, Cmpd No. 73
CID 118322528
(2S,4R)-1-(2-(3-acetyl-5-(pyrimidin-5-ylamino)-1H-indol-1-yl)acetyl)-4-fluoro-N-(1-(2-fluoro-5-methylphenyl)-2-oxopiperidin-3-yl)pyrrolidine-2-carboxamide
CID 118322534
(2S,4R)-1-(2-(3-acetyl-5-(pyrimidin-5-ylamino)-1H-indol-1-yl)acetyl)-N-(3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl)-4-fluoropyrrolidine-2-carboxamide
CID 118322535
(2S,4R)-1-(2-(3-acetyl-5-(pyrimidin-5-ylamino)-1H-indol-1-yl)acetyl)-N-(1-(2-chlorophenyl)-2-oxopiperidin-3-yl)-4-fluoropyrrolidine-2-carboxamide
CID 118322536
(2S,4R)-1-(2-(3-Acetyl-5-(pyrimidin-5-ylamino)-1H-indol-1-YL)acetyl)-N-(2'-chloro-2-fluoro-[1,1'-biphenyl]-3-YL)-4-fluoropyrrolidine-2-carboxamide
CID 118322544
(2S,4R)-1-(2-(3-acetyl-5-(pyrimidin-5-ylamino)-1H-indol-1-yl)acetyl)-N-(3-chlorobenzyl)-4-fluoropyrrolidine-2-carboxamide
CID 118322553
(2S,4R)-1-(2-(3-acetyl-5-(pyrimidin-5-ylamino)-1H-indol-1-yl)acetyl)-N-(5-chloropyridin-3-yl)-4-fluoropyrrolidine-2-carboxamide
CID 118322555

Frequently Asked Questions

What is the IUPAC name of 2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(6-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-N-(6-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of 2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(6-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-N-(6-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;hydrochloride (CID 159868319) is 2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(6-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-N-(6-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for 2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(6-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-N-(6-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for 2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(6-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-N-(6-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;hydrochloride is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Cl)n2)c2ccc(Nc3cncnc3)cc12.CC(=O)c1cn(CC(=O)O)c2ccc(Nc3cncnc3)cc12.Cl.O=C(Nc1cccc(Cl)n1)[C@@H]1C[C@@H](F)CN1.
What is the InChIKey of 2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(6-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-N-(6-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is NNMWPMQBYREGBC-XOWLEODYSA-N. The full InChI is InChI=1S/C26H23ClFN7O3.C16H14N4O3.C10H11ClFN3O.ClH/c1-15(36)20-12-34(21-6-5-17(8-19(20)21)31-18-9-29-14-30-10-18)13-25(37)35-11-16(28)7-22(35)26(38)33-24-4-2-3-23(27)32-24;1-10(21)14-7-20(8-16(22)23)15-3-2-11(4-13(14)15)19-12-5-17-9-18-6-12;11-8-2-1-3-9(14-8)15-10(16)7-4-6(12)5-13-7;/h2-6,8-10,12,14,16,22,31H,7,11,13H2,1H3,(H,32,33,38);2-7,9,19H,8H2,1H3,(H,22,23);1-3,6-7,13H,4-5H2,(H,14,15,16);1H/t16-,22+;;6-,7+;/m1.1./s1.
What are the key properties of 2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(6-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-N-(6-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;hydrochloride?
2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(6-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-N-(6-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 1126.41 g/mol, XLogP of 8.26, 14 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(6-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-N-(6-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 159868319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).