N-[(3S)-1-[2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]acetyl]pyrrolidin-3-yl]acetamide

C21H20F3N5O2 — CID 155411452

IUPACN-[(3S)-1-[2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]acetyl]pyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@H]1CCN(C(=O)Cn2ncc3ncc(-c4ccc(F)c(C(F)F)c4)cc32)C1
InChIInChI=1S/C21H20F3N5O2/c1-12(30)27-15-4-5-28(10-15)20(31)11-29-19-7-14(8-25-18(19)9-26-29)13-2-3-17(22)16(6-13)21(23)24/h2-3,6-9,15,21H,4-5,10-11H2,1H3,(H,27,30)/t15-/m0/s1
InChIKeyDISGOKISDJFCDK-HNNXBMFYSA-N
MW431.42 g/mol
LogP2.91
Rot. Bonds5

About N-[(3S)-1-[2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]acetyl]pyrrolidin-3-yl]acetamide

N-[(3S)-1-[2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]acetyl]pyrrolidin-3-yl]acetamide (PubChem CID 155411452) has the molecular formula C21H20F3N5O2 and a molecular weight of 431.42 g/mol. Its IUPAC name is N-[(3S)-1-[2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]acetyl]pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3S)-1-[2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]acetyl]pyrrolidin-3-yl]acetamide
PubChem CID155411452
Molecular FormulaC21H20F3N5O2
Molecular Weight431.42 g/mol
Exact Mass431.16
IUPAC NameN-[(3S)-1-[2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]acetyl]pyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@H]1CCN(C(=O)Cn2ncc3ncc(-c4ccc(F)c(C(F)F)c4)cc32)C1
InChIInChI=1S/C21H20F3N5O2/c1-12(30)27-15-4-5-28(10-15)20(31)11-29-19-7-14(8-25-18(19)9-26-29)13-2-3-17(22)16(6-13)21(23)24/h2-3,6-9,15,21H,4-5,10-11H2,1H3,(H,27,30)/t15-/m0/s1
InChIKeyDISGOKISDJFCDK-HNNXBMFYSA-N
XLogP2.91
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(3S)-1-[2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]acetyl]pyrrolidin-3-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]acetyl]pyrrolidin-3-yl]acetamide?
The IUPAC name of N-[(3S)-1-[2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]acetyl]pyrrolidin-3-yl]acetamide (CID 155411452) is N-[(3S)-1-[2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]acetyl]pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[(3S)-1-[2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]acetyl]pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[(3S)-1-[2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]acetyl]pyrrolidin-3-yl]acetamide is CC(=O)N[C@H]1CCN(C(=O)Cn2ncc3ncc(-c4ccc(F)c(C(F)F)c4)cc32)C1.
What is the InChIKey of N-[(3S)-1-[2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]acetyl]pyrrolidin-3-yl]acetamide?
The InChIKey is DISGOKISDJFCDK-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H20F3N5O2/c1-12(30)27-15-4-5-28(10-15)20(31)11-29-19-7-14(8-25-18(19)9-26-29)13-2-3-17(22)16(6-13)21(23)24/h2-3,6-9,15,21H,4-5,10-11H2,1H3,(H,27,30)/t15-/m0/s1.
What are the key properties of N-[(3S)-1-[2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]acetyl]pyrrolidin-3-yl]acetamide?
N-[(3S)-1-[2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]acetyl]pyrrolidin-3-yl]acetamide has a molecular weight of 431.42 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]acetyl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 155411452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).