(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoro-N-[(1R,2S)-2-phenylcyclopropyl]pyrrolidine-2-carboxamide

C25H25FN4O3 — CID 118073506

IUPAC(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoro-N-[(1R,2S)-2-phenylcyclopropyl]pyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H]2C[C@H]2c2ccccc2)c2ccccc12
InChIInChI=1S/C25H25FN4O3/c1-15(31)24-18-9-5-6-10-21(18)30(28-24)14-23(32)29-13-17(26)11-22(29)25(33)27-20-12-19(20)16-7-3-2-4-8-16/h2-10,17,19-20,22H,11-14H2,1H3,(H,27,33)/t17-,19+,20-,22+/m1/s1
InChIKeyIGJBHJUWECEBGL-KHHDVDEJSA-N
MW448.50 g/mol
LogP2.85
Rot. Bonds6

About (2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoro-N-[(1R,2S)-2-phenylcyclopropyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoro-N-[(1R,2S)-2-phenylcyclopropyl]pyrrolidine-2-carboxamide (PubChem CID 118073506) has the molecular formula C25H25FN4O3 and a molecular weight of 448.50 g/mol. Its IUPAC name is (2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoro-N-[(1R,2S)-2-phenylcyclopropyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoro-N-[(1R,2S)-2-phenylcyclopropyl]pyrrolidine-2-carboxamide
PubChem CID118073506
Molecular FormulaC25H25FN4O3
Molecular Weight448.50 g/mol
Exact Mass448.19
IUPAC Name(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoro-N-[(1R,2S)-2-phenylcyclopropyl]pyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H]2C[C@H]2c2ccccc2)c2ccccc12
InChIInChI=1S/C25H25FN4O3/c1-15(31)24-18-9-5-6-10-21(18)30(28-24)14-23(32)29-13-17(26)11-22(29)25(33)27-20-12-19(20)16-7-3-2-4-8-16/h2-10,17,19-20,22H,11-14H2,1H3,(H,27,33)/t17-,19+,20-,22+/m1/s1
InChIKeyIGJBHJUWECEBGL-KHHDVDEJSA-N
XLogP2.85
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoro-N-[(1R,2S)-2-phenylcyclopropyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoro-N-[(1R,2S)-2-phenylcyclopropyl]pyrrolidine-2-carboxamide (CID 118073506) is (2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoro-N-[(1R,2S)-2-phenylcyclopropyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoro-N-[(1R,2S)-2-phenylcyclopropyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoro-N-[(1R,2S)-2-phenylcyclopropyl]pyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H]2C[C@H]2c2ccccc2)c2ccccc12.
What is the InChIKey of (2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoro-N-[(1R,2S)-2-phenylcyclopropyl]pyrrolidine-2-carboxamide?
The InChIKey is IGJBHJUWECEBGL-KHHDVDEJSA-N. The full InChI is InChI=1S/C25H25FN4O3/c1-15(31)24-18-9-5-6-10-21(18)30(28-24)14-23(32)29-13-17(26)11-22(29)25(33)27-20-12-19(20)16-7-3-2-4-8-16/h2-10,17,19-20,22H,11-14H2,1H3,(H,27,33)/t17-,19+,20-,22+/m1/s1.
What are the key properties of (2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoro-N-[(1R,2S)-2-phenylcyclopropyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoro-N-[(1R,2S)-2-phenylcyclopropyl]pyrrolidine-2-carboxamide has a molecular weight of 448.50 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoro-N-[(1R,2S)-2-phenylcyclopropyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118073506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).