4-[7-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]pyrazolo[3,4-c]pyridin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C29H28F3N7O3 — CID 122668802

IUPAC4-[7-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]pyrazolo[3,4-c]pyridin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-n1nc([C@@H]2CC[C@H]3CCC(=O)N3C2)c2ccnc(N)c21
InChIInChI=1S/C29H28F3N7O3/c1-2-42-22-13-16(28(41)36-23-14-18(9-11-34-23)29(30,31)32)4-7-21(22)39-26-20(10-12-35-27(26)33)25(37-39)17-3-5-19-6-8-24(40)38(19)15-17/h4,7,9-14,17,19H,2-3,5-6,8,15H2,1H3,(H2,33,35)(H,34,36,41)/t17-,19+/m1/s1
InChIKeyFTYSATKQXTWQFM-MJGOQNOKSA-N
MW579.58 g/mol
LogP4.94
Rot. Bonds6

About 4-[7-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]pyrazolo[3,4-c]pyridin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[7-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]pyrazolo[3,4-c]pyridin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 122668802) has the molecular formula C29H28F3N7O3 and a molecular weight of 579.58 g/mol. Its IUPAC name is 4-[7-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]pyrazolo[3,4-c]pyridin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[7-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]pyrazolo[3,4-c]pyridin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID122668802
Molecular FormulaC29H28F3N7O3
Molecular Weight579.58 g/mol
Exact Mass579.22
IUPAC Name4-[7-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]pyrazolo[3,4-c]pyridin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-n1nc([C@@H]2CC[C@H]3CCC(=O)N3C2)c2ccnc(N)c21
InChIInChI=1S/C29H28F3N7O3/c1-2-42-22-13-16(28(41)36-23-14-18(9-11-34-23)29(30,31)32)4-7-21(22)39-26-20(10-12-35-27(26)33)25(37-39)17-3-5-19-6-8-24(40)38(19)15-17/h4,7,9-14,17,19H,2-3,5-6,8,15H2,1H3,(H2,33,35)(H,34,36,41)/t17-,19+/m1/s1
InChIKeyFTYSATKQXTWQFM-MJGOQNOKSA-N
XLogP4.94
TPSA128.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.58
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[7-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]pyrazolo[3,4-c]pyridin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide 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 4-[7-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]pyrazolo[3,4-c]pyridin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[7-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]pyrazolo[3,4-c]pyridin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 122668802) is 4-[7-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]pyrazolo[3,4-c]pyridin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[7-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]pyrazolo[3,4-c]pyridin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[7-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]pyrazolo[3,4-c]pyridin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-n1nc([C@@H]2CC[C@H]3CCC(=O)N3C2)c2ccnc(N)c21.
What is the InChIKey of 4-[7-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]pyrazolo[3,4-c]pyridin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is FTYSATKQXTWQFM-MJGOQNOKSA-N. The full InChI is InChI=1S/C29H28F3N7O3/c1-2-42-22-13-16(28(41)36-23-14-18(9-11-34-23)29(30,31)32)4-7-21(22)39-26-20(10-12-35-27(26)33)25(37-39)17-3-5-19-6-8-24(40)38(19)15-17/h4,7,9-14,17,19H,2-3,5-6,8,15H2,1H3,(H2,33,35)(H,34,36,41)/t17-,19+/m1/s1.
What are the key properties of 4-[7-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]pyrazolo[3,4-c]pyridin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[7-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]pyrazolo[3,4-c]pyridin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 579.58 g/mol, XLogP of 4.94, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]pyrazolo[3,4-c]pyridin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 122668802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).