1-[(3S,4R)-3-[[7-(8-chloronaphthalen-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]-methylamino]-4-fluoropiperidin-1-yl]prop-2-en-1-one

C34H34ClF3N6O2 — CID 175664131

IUPAC1-[(3S,4R)-3-[[7-(8-chloronaphthalen-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]-methylamino]-4-fluoropiperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](F)[C@@H](N(C)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4cccc5cccc(Cl)c45)ncc23)C1
InChIInChI=1S/C34H34ClF3N6O2/c1-3-27(45)43-14-11-25(37)26(18-43)42(2)32-23-16-39-30(22-9-4-7-20-8-5-10-24(35)28(20)22)29(38)31(23)40-33(41-32)46-19-34-12-6-13-44(34)17-21(36)15-34/h3-5,7-10,16,21,25-26H,1,6,11-15,17-19H2,2H3/t21-,25-,26+,34+/m1/s1
InChIKeyOLFVSPSNOBVIRT-OIOLSDRKSA-N
MW651.13 g/mol
LogP6.15
Rot. Bonds7

About 1-[(3S,4R)-3-[[7-(8-chloronaphthalen-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]-methylamino]-4-fluoropiperidin-1-yl]prop-2-en-1-one

1-[(3S,4R)-3-[[7-(8-chloronaphthalen-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]-methylamino]-4-fluoropiperidin-1-yl]prop-2-en-1-one (PubChem CID 175664131) has the molecular formula C34H34ClF3N6O2 and a molecular weight of 651.13 g/mol. Its IUPAC name is 1-[(3S,4R)-3-[[7-(8-chloronaphthalen-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]-methylamino]-4-fluoropiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S,4R)-3-[[7-(8-chloronaphthalen-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]-methylamino]-4-fluoropiperidin-1-yl]prop-2-en-1-one
PubChem CID175664131
Molecular FormulaC34H34ClF3N6O2
Molecular Weight651.13 g/mol
Exact Mass650.24
IUPAC Name1-[(3S,4R)-3-[[7-(8-chloronaphthalen-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]-methylamino]-4-fluoropiperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](F)[C@@H](N(C)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4cccc5cccc(Cl)c45)ncc23)C1
InChIInChI=1S/C34H34ClF3N6O2/c1-3-27(45)43-14-11-25(37)26(18-43)42(2)32-23-16-39-30(22-9-4-7-20-8-5-10-24(35)28(20)22)29(38)31(23)40-33(41-32)46-19-34-12-6-13-44(34)17-21(36)15-34/h3-5,7-10,16,21,25-26H,1,6,11-15,17-19H2,2H3/t21-,25-,26+,34+/m1/s1
InChIKeyOLFVSPSNOBVIRT-OIOLSDRKSA-N
XLogP6.15
TPSA74.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.13
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[(3S,4R)-3-[[7-(8-chloronaphthalen-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]-methylamino]-4-fluoropiperidin-1-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-[[7-(8-chloronaphthalen-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]-methylamino]-4-fluoropiperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3S,4R)-3-[[7-(8-chloronaphthalen-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]-methylamino]-4-fluoropiperidin-1-yl]prop-2-en-1-one (CID 175664131) is 1-[(3S,4R)-3-[[7-(8-chloronaphthalen-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]-methylamino]-4-fluoropiperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3S,4R)-3-[[7-(8-chloronaphthalen-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]-methylamino]-4-fluoropiperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3S,4R)-3-[[7-(8-chloronaphthalen-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]-methylamino]-4-fluoropiperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@@H](F)[C@@H](N(C)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4cccc5cccc(Cl)c45)ncc23)C1.
What is the InChIKey of 1-[(3S,4R)-3-[[7-(8-chloronaphthalen-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]-methylamino]-4-fluoropiperidin-1-yl]prop-2-en-1-one?
The InChIKey is OLFVSPSNOBVIRT-OIOLSDRKSA-N. The full InChI is InChI=1S/C34H34ClF3N6O2/c1-3-27(45)43-14-11-25(37)26(18-43)42(2)32-23-16-39-30(22-9-4-7-20-8-5-10-24(35)28(20)22)29(38)31(23)40-33(41-32)46-19-34-12-6-13-44(34)17-21(36)15-34/h3-5,7-10,16,21,25-26H,1,6,11-15,17-19H2,2H3/t21-,25-,26+,34+/m1/s1.
What are the key properties of 1-[(3S,4R)-3-[[7-(8-chloronaphthalen-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]-methylamino]-4-fluoropiperidin-1-yl]prop-2-en-1-one?
1-[(3S,4R)-3-[[7-(8-chloronaphthalen-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]-methylamino]-4-fluoropiperidin-1-yl]prop-2-en-1-one has a molecular weight of 651.13 g/mol, XLogP of 6.15, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-[[7-(8-chloronaphthalen-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]-methylamino]-4-fluoropiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 175664131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).