1-[(2R)-4-[2-[[(8S)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-6-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one

C34H30F5N7O3 — CID 171611810

About 1-[(2R)-4-[2-[[(8S)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-6-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one

1-[(2R)-4-[2-[[(8S)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-6-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one (PubChem CID 171611810) has the molecular formula C34H30F5N7O3 and a molecular weight of 679.65 g/mol. Its IUPAC name is 1-[(2R)-4-[2-[[(8S)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-6-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R)-4-[2-[[(8S)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-6-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one
• PubChem CID: 171611810
• Molecular Formula: C34H30F5N7O3
• Molecular Weight: 679.65 g/mol
• Exact Mass: 679.23
• IUPAC Name: 1-[(2R)-4-[2-[[(8S)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-6-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one
• SMILES: [C-]#[N+]C[C@H]1CN(c2nc(OC[C@@]34CCCN3CC(F)(F)C4)nc3nc(-c4cc(O)cc5cccc(F)c45)c(F)cc23)CCN1C(=O)C(=C)F
• InChI: InChI=1S/C34H30F5N7O3/c1-19(35)31(48)46-10-9-44(15-21(46)14-40-2)30-24-13-26(37)28(23-12-22(47)11-20-5-3-6-25(36)27(20)23)41-29(24)42-32(43-30)49-18-33-7-4-8-45(33)17-34(38,39)16-33/h3,5-6,11-13,21,47H,1,4,7-10,14-18H2/t21-,33-/m0/s1
• InChIKey: PUSUEIHRUNAMPJ-VTLMBFNKSA-N
• XLogP: 5.50
• TPSA: 99.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.65
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[2-[[(8S)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-6-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one?

The IUPAC name of 1-[(2R)-4-[2-[[(8S)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-6-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one (CID 171611810) is 1-[(2R)-4-[2-[[(8S)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-6-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one.

What is the SMILES notation for 1-[(2R)-4-[2-[[(8S)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-6-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one?

The canonical SMILES for 1-[(2R)-4-[2-[[(8S)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-6-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one is [C-]#[N+]C[C@H]1CN(c2nc(OC[C@@]34CCCN3CC(F)(F)C4)nc3nc(-c4cc(O)cc5cccc(F)c45)c(F)cc23)CCN1C(=O)C(=C)F.

What is the InChIKey of 1-[(2R)-4-[2-[[(8S)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-6-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one?

The InChIKey is PUSUEIHRUNAMPJ-VTLMBFNKSA-N. The full InChI is InChI=1S/C34H30F5N7O3/c1-19(35)31(48)46-10-9-44(15-21(46)14-40-2)30-24-13-26(37)28(23-12-22(47)11-20-5-3-6-25(36)27(20)23)41-29(24)42-32(43-30)49-18-33-7-4-8-45(33)17-34(38,39)16-33/h3,5-6,11-13,21,47H,1,4,7-10,14-18H2/t21-,33-/m0/s1.

What are the key properties of 1-[(2R)-4-[2-[[(8S)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-6-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one?

1-[(2R)-4-[2-[[(8S)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-6-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one has a molecular weight of 679.65 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[2-[[(8S)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-6-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one is sourced from PubChem (CID 171611810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).