US20230279025, Example 482

C33H31F3N6O2 — CID 166603898

IUPAC4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
SMILESC#CC1=C(C=CC2=CC(=CC(=C21)C3=NC=C4C(=C3F)N=C(N=C4N5CC6CCC(C5)N6)OC[C@]78CCCN7C[C@H](C8)F)O)F
InChIInChI=1S/C33H31F3N6O2/c1-2-23-26(35)7-4-18-10-22(43)11-24(27(18)23)29-28(36)30-25(13-37-29)31(41-15-20-5-6-21(16-41)38-20)40-32(39-30)44-17-33-8-3-9-42(33)14-19(34)12-33/h1,4,7,10-11,13,19-21,38,43H,3,5-6,8-9,12,14-17H2/t19-,20?,21?,33+/m0/s1
InChIKeySCLLZBIBSFTLIN-CKTHFEKDSA-N
MW600.60 g/mol
LogP5.20
Rot. Bonds6

About US20230279025, Example 482

US20230279025, Example 482 (PubChem CID 166603898) has the molecular formula C33H31F3N6O2 and a molecular weight of 600.60 g/mol. Its IUPAC name is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

Molecular Properties

Compound NameUS20230279025, Example 482
PubChem CID166603898
Molecular FormulaC33H31F3N6O2
Molecular Weight600.60 g/mol
Exact Mass600.25
IUPAC Name4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
SMILESC#CC1=C(C=CC2=CC(=CC(=C21)C3=NC=C4C(=C3F)N=C(N=C4N5CC6CCC(C5)N6)OC[C@]78CCCN7C[C@H](C8)F)O)F
InChIInChI=1S/C33H31F3N6O2/c1-2-23-26(35)7-4-18-10-22(43)11-24(27(18)23)29-28(36)30-25(13-37-29)31(41-15-20-5-6-21(16-41)38-20)40-32(39-30)44-17-33-8-3-9-42(33)14-19(34)12-33/h1,4,7,10-11,13,19-21,38,43H,3,5-6,8-9,12,14-17H2/t19-,20?,21?,33+/m0/s1
InChIKeySCLLZBIBSFTLIN-CKTHFEKDSA-N
XLogP5.20
TPSA86.60 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms44
Complexity1100

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500600.60
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of US20230279025, Example 482?
The IUPAC name of US20230279025, Example 482 (CID 166603898) is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.
What is the SMILES notation for US20230279025, Example 482?
The canonical SMILES for US20230279025, Example 482 is C#CC1=C(C=CC2=CC(=CC(=C21)C3=NC=C4C(=C3F)N=C(N=C4N5CC6CCC(C5)N6)OC[C@]78CCCN7C[C@H](C8)F)O)F.
What is the InChIKey of US20230279025, Example 482?
The InChIKey is SCLLZBIBSFTLIN-CKTHFEKDSA-N. The full InChI is InChI=1S/C33H31F3N6O2/c1-2-23-26(35)7-4-18-10-22(43)11-24(27(18)23)29-28(36)30-25(13-37-29)31(41-15-20-5-6-21(16-41)38-20)40-32(39-30)44-17-33-8-3-9-42(33)14-19(34)12-33/h1,4,7,10-11,13,19-21,38,43H,3,5-6,8-9,12,14-17H2/t19-,20?,21?,33+/m0/s1.
What are the key properties of US20230279025, Example 482?
US20230279025, Example 482 has a molecular weight of 600.60 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for US20230279025, Example 482 is sourced from PubChem (CID 166603898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).