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

C28H29ClF2N4O4 — CID 137488076

IUPAC(2S,4R)-1-[2-[3-acetyl-6-(2-cyclopropylethoxy)indazol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OCCC3CC3)ccc12
InChIInChI=1S/C28H29ClF2N4O4/c1-16(36)27-21-8-7-20(39-10-9-17-5-6-17)12-23(21)35(33-27)15-25(37)34-14-19(30)11-24(34)28(38)32-13-18-3-2-4-22(29)26(18)31/h2-4,7-8,12,17,19,24H,5-6,9-11,13-15H2,1H3,(H,32,38)/t19-,24+/m1/s1
InChIKeyRQVWPAHPGMDZRH-DVECYGJZSA-N
MW559.01 g/mol
LogP4.47
Rot. Bonds10

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

(2S,4R)-1-[2-[3-acetyl-6-(2-cyclopropylethoxy)indazol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 137488076) has the molecular formula C28H29ClF2N4O4 and a molecular weight of 559.01 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-6-(2-cyclopropylethoxy)indazol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-6-(2-cyclopropylethoxy)indazol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID137488076
Molecular FormulaC28H29ClF2N4O4
Molecular Weight559.01 g/mol
Exact Mass558.18
IUPAC Name(2S,4R)-1-[2-[3-acetyl-6-(2-cyclopropylethoxy)indazol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OCCC3CC3)ccc12
InChIInChI=1S/C28H29ClF2N4O4/c1-16(36)27-21-8-7-20(39-10-9-17-5-6-17)12-23(21)35(33-27)15-25(37)34-14-19(30)11-24(34)28(38)32-13-18-3-2-4-22(29)26(18)31/h2-4,7-8,12,17,19,24H,5-6,9-11,13-15H2,1H3,(H,32,38)/t19-,24+/m1/s1
InChIKeyRQVWPAHPGMDZRH-DVECYGJZSA-N
XLogP4.47
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.01
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,4R)-1-[2-[3-acetyl-6-(2-cyclopropylethoxy)indazol-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-(2-cyclopropylethoxy)indazol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-6-(2-cyclopropylethoxy)indazol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide (CID 137488076) is (2S,4R)-1-[2-[3-acetyl-6-(2-cyclopropylethoxy)indazol-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-(2-cyclopropylethoxy)indazol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-6-(2-cyclopropylethoxy)indazol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OCCC3CC3)ccc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-6-(2-cyclopropylethoxy)indazol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is RQVWPAHPGMDZRH-DVECYGJZSA-N. The full InChI is InChI=1S/C28H29ClF2N4O4/c1-16(36)27-21-8-7-20(39-10-9-17-5-6-17)12-23(21)35(33-27)15-25(37)34-14-19(30)11-24(34)28(38)32-13-18-3-2-4-22(29)26(18)31/h2-4,7-8,12,17,19,24H,5-6,9-11,13-15H2,1H3,(H,32,38)/t19-,24+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-6-(2-cyclopropylethoxy)indazol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-6-(2-cyclopropylethoxy)indazol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 559.01 g/mol, XLogP of 4.47, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[3-acetyl-6-(2-cyclopropylethoxy)indazol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 137488076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).