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-cyclopropyloxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C30H28F3N7O3 — CID 122668766

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-cyclopropyloxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESNc1nccc2c([C@@H]3CC[C@H]4CCC(=O)N4C3)nn(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3OC3CC3)c12
InChIInChI=1S/C30H28F3N7O3/c31-30(32,33)18-9-11-35-24(14-18)37-29(42)16-2-7-22(23(13-16)43-20-5-6-20)40-27-21(10-12-36-28(27)34)26(38-40)17-1-3-19-4-8-25(41)39(19)15-17/h2,7,9-14,17,19-20H,1,3-6,8,15H2,(H2,34,36)(H,35,37,42)/t17-,19+/m1/s1
InChIKeyJZIUBAXAUPVQAR-MJGOQNOKSA-N
MW591.59 g/mol
LogP5.08
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-cyclopropyloxy-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-cyclopropyloxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 122668766) has the molecular formula C30H28F3N7O3 and a molecular weight of 591.59 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-cyclopropyloxy-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-cyclopropyloxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID122668766
Molecular FormulaC30H28F3N7O3
Molecular Weight591.59 g/mol
Exact Mass591.22
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-cyclopropyloxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESNc1nccc2c([C@@H]3CC[C@H]4CCC(=O)N4C3)nn(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3OC3CC3)c12
InChIInChI=1S/C30H28F3N7O3/c31-30(32,33)18-9-11-35-24(14-18)37-29(42)16-2-7-22(23(13-16)43-20-5-6-20)40-27-21(10-12-36-28(27)34)26(38-40)17-1-3-19-4-8-25(41)39(19)15-17/h2,7,9-14,17,19-20H,1,3-6,8,15H2,(H2,34,36)(H,35,37,42)/t17-,19+/m1/s1
InChIKeyJZIUBAXAUPVQAR-MJGOQNOKSA-N
XLogP5.08
TPSA128.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.59
LogP ≤ 55.08
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-cyclopropyloxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide with MolForge

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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-cyclopropyloxy-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-cyclopropyloxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 122668766) 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-cyclopropyloxy-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-cyclopropyloxy-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-cyclopropyloxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is Nc1nccc2c([C@@H]3CC[C@H]4CCC(=O)N4C3)nn(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3OC3CC3)c12.
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-cyclopropyloxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is JZIUBAXAUPVQAR-MJGOQNOKSA-N. The full InChI is InChI=1S/C30H28F3N7O3/c31-30(32,33)18-9-11-35-24(14-18)37-29(42)16-2-7-22(23(13-16)43-20-5-6-20)40-27-21(10-12-36-28(27)34)26(38-40)17-1-3-19-4-8-25(41)39(19)15-17/h2,7,9-14,17,19-20H,1,3-6,8,15H2,(H2,34,36)(H,35,37,42)/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-cyclopropyloxy-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-cyclopropyloxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 591.59 g/mol, XLogP of 5.08, 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-cyclopropyloxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 122668766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).