8-fluoro-1-[6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-7-yl]-2H-isoquinolin-3-one

C32H32F3N7O3 — CID 168878242

IUPAC8-fluoro-1-[6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-7-yl]-2H-isoquinolin-3-one
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3nc(-c4[nH]c(=O)cc5cccc(F)c45)c(F)cc23)[C@@H](C)C1
InChIInChI=1S/C32H32F3N7O3/c1-3-25(44)40-10-11-42(18(2)15-40)30-21-13-23(35)27(28-26-19(12-24(43)36-28)6-4-7-22(26)34)37-29(21)38-31(39-30)45-17-32-8-5-9-41(32)16-20(33)14-32/h3-4,6-7,12-13,18,20H,1,5,8-11,14-17H2,2H3,(H,36,43)/t18-,20+,32-/m0/s1
InChIKeyPGXXABVYUMEOTJ-PIGAJQPTSA-N
MW619.65 g/mol
LogP3.99
Rot. Bonds6

About 8-fluoro-1-[6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-7-yl]-2H-isoquinolin-3-one

8-fluoro-1-[6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-7-yl]-2H-isoquinolin-3-one (PubChem CID 168878242) has the molecular formula C32H32F3N7O3 and a molecular weight of 619.65 g/mol. Its IUPAC name is 8-fluoro-1-[6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-7-yl]-2H-isoquinolin-3-one.

Molecular Properties

Compound Name8-fluoro-1-[6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-7-yl]-2H-isoquinolin-3-one
PubChem CID168878242
Molecular FormulaC32H32F3N7O3
Molecular Weight619.65 g/mol
Exact Mass619.25
IUPAC Name8-fluoro-1-[6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-7-yl]-2H-isoquinolin-3-one
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3nc(-c4[nH]c(=O)cc5cccc(F)c45)c(F)cc23)[C@@H](C)C1
InChIInChI=1S/C32H32F3N7O3/c1-3-25(44)40-10-11-42(18(2)15-40)30-21-13-23(35)27(28-26-19(12-24(43)36-28)6-4-7-22(26)34)37-29(21)38-31(39-30)45-17-32-8-5-9-41(32)16-20(33)14-32/h3-4,6-7,12-13,18,20H,1,5,8-11,14-17H2,2H3,(H,36,43)/t18-,20+,32-/m0/s1
InChIKeyPGXXABVYUMEOTJ-PIGAJQPTSA-N
XLogP3.99
TPSA107.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.65
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 8-fluoro-1-[6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-7-yl]-2H-isoquinolin-3-one with MolForge

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Related Compounds

US20250019387, Example 295
CID 168260402
US20250019387, Example 296
CID 168260491
US20250019387, Example 294
CID 168261075
2-[(2S)-4-[7-[2-(difluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-morpholin-4-ylbut-2-enoyl]piperazin-2-yl]acetonitrile
CID 169127716
US20240294551, Example 13
CID 172637815
2-[(2S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-morpholin-4-ylbut-2-enoyl]piperazin-2-yl]acetonitrile
CID 176509804
2-[(2S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-3-(2-methylpyrimidin-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile
CID 176509834
2-[(2S)-4-[7-(3-amino-8-fluoroisoquinolin-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-3-(2-methylpyrimidin-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile
CID 176509835
2-[(2S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-2-yl]acetonitrile
CID 176509917
2-[(2S)-4-[(6R,7R)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-2-yl]acetonitrile
CID 176509923
2-[(2S)-4-[(6S,7S)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-2-yl]acetonitrile
CID 176509924
2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 139455515

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-1-[6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-7-yl]-2H-isoquinolin-3-one?
The IUPAC name of 8-fluoro-1-[6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-7-yl]-2H-isoquinolin-3-one (CID 168878242) is 8-fluoro-1-[6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-7-yl]-2H-isoquinolin-3-one.
What is the SMILES notation for 8-fluoro-1-[6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-7-yl]-2H-isoquinolin-3-one?
The canonical SMILES for 8-fluoro-1-[6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-7-yl]-2H-isoquinolin-3-one is C=CC(=O)N1CCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3nc(-c4[nH]c(=O)cc5cccc(F)c45)c(F)cc23)[C@@H](C)C1.
What is the InChIKey of 8-fluoro-1-[6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-7-yl]-2H-isoquinolin-3-one?
The InChIKey is PGXXABVYUMEOTJ-PIGAJQPTSA-N. The full InChI is InChI=1S/C32H32F3N7O3/c1-3-25(44)40-10-11-42(18(2)15-40)30-21-13-23(35)27(28-26-19(12-24(43)36-28)6-4-7-22(26)34)37-29(21)38-31(39-30)45-17-32-8-5-9-41(32)16-20(33)14-32/h3-4,6-7,12-13,18,20H,1,5,8-11,14-17H2,2H3,(H,36,43)/t18-,20+,32-/m0/s1.
What are the key properties of 8-fluoro-1-[6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-7-yl]-2H-isoquinolin-3-one?
8-fluoro-1-[6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-7-yl]-2H-isoquinolin-3-one has a molecular weight of 619.65 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-1-[6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-7-yl]-2H-isoquinolin-3-one is sourced from PubChem (CID 168878242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).