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

C28H24ClF2N5O4 — CID 118324808

IUPAC(2S,4R)-1-[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)N2C[C@H](F)C[C@H]2C(=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)/t18-,24+/m1/s1
InChIKeyTUUDHGQIZFDFNK-KOSHJBKYSA-N
MW567.98 g/mol
LogP4.47
Rot. Bonds8

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

(2S,4R)-1-[2-(3-acetyl-6-pyrimidin-2-yloxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 118324808) has the molecular formula C28H24ClF2N5O4 and a molecular weight of 567.98 g/mol. Its IUPAC name is (2S,4R)-1-[2-(3-acetyl-6-pyrimidin-2-yloxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-(3-acetyl-6-pyrimidin-2-yloxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID118324808
Molecular FormulaC28H24ClF2N5O4
Molecular Weight567.98 g/mol
Exact Mass567.15
IUPAC Name(2S,4R)-1-[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)N2C[C@H](F)C[C@H]2C(=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)/t18-,24+/m1/s1
InChIKeyTUUDHGQIZFDFNK-KOSHJBKYSA-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

Analyze (2S,4R)-1-[2-(3-acetyl-6-pyrimidin-2-yloxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-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 (2S,4R)-1-[2-(3-acetyl-6-pyrimidin-2-yloxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide (CID 118324808) is (2S,4R)-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 (2S,4R)-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 (2S,4R)-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)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(Oc3ncccn3)ccc12.
What is the InChIKey of (2S,4R)-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-KOSHJBKYSA-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)/t18-,24+/m1/s1.
What are the key properties of (2S,4R)-1-[2-(3-acetyl-6-pyrimidin-2-yloxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-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 (2S,4R)-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 118324808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).