(2S)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-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]pyrrolidine-2-carboxamide

C32H33F3N6O3 — CID 167468939

IUPAC(2S)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-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]pyrrolidine-2-carboxamide
SMILESCCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCC[C@H]5C(N)=O)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIInChI=1S/C32H33F3N6O3/c1-2-20-23(34)7-6-17-11-19(42)12-21(25(17)20)27-26(35)28-22(14-37-27)30(41-10-3-5-24(41)29(36)43)39-31(38-28)44-16-32-8-4-9-40(32)15-18(33)13-32/h6-7,11-12,14,18,24,42H,2-5,8-10,13,15-16H2,1H3,(H2,36,43)/t18-,24+,32+/m1/s1
InChIKeySFDGVMIEIUQUNG-SFNSCEKISA-N
MW606.65 g/mol
LogP4.80
Rot. Bonds7

About (2S)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-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]pyrrolidine-2-carboxamide

(2S)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-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]pyrrolidine-2-carboxamide (PubChem CID 167468939) has the molecular formula C32H33F3N6O3 and a molecular weight of 606.65 g/mol. Its IUPAC name is (2S)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-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]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-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]pyrrolidine-2-carboxamide
PubChem CID167468939
Molecular FormulaC32H33F3N6O3
Molecular Weight606.65 g/mol
Exact Mass606.26
IUPAC Name(2S)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-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]pyrrolidine-2-carboxamide
SMILESCCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCC[C@H]5C(N)=O)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIInChI=1S/C32H33F3N6O3/c1-2-20-23(34)7-6-17-11-19(42)12-21(25(17)20)27-26(35)28-22(14-37-27)30(41-10-3-5-24(41)29(36)43)39-31(38-28)44-16-32-8-4-9-40(32)15-18(33)13-32/h6-7,11-12,14,18,24,42H,2-5,8-10,13,15-16H2,1H3,(H2,36,43)/t18-,24+,32+/m1/s1
InChIKeySFDGVMIEIUQUNG-SFNSCEKISA-N
XLogP4.80
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.65
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-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]pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-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]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-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]pyrrolidine-2-carboxamide (CID 167468939) is (2S)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-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]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-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]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-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]pyrrolidine-2-carboxamide is CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCC[C@H]5C(N)=O)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.
What is the InChIKey of (2S)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-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]pyrrolidine-2-carboxamide?
The InChIKey is SFDGVMIEIUQUNG-SFNSCEKISA-N. The full InChI is InChI=1S/C32H33F3N6O3/c1-2-20-23(34)7-6-17-11-19(42)12-21(25(17)20)27-26(35)28-22(14-37-27)30(41-10-3-5-24(41)29(36)43)39-31(38-28)44-16-32-8-4-9-40(32)15-18(33)13-32/h6-7,11-12,14,18,24,42H,2-5,8-10,13,15-16H2,1H3,(H2,36,43)/t18-,24+,32+/m1/s1.
What are the key properties of (2S)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-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]pyrrolidine-2-carboxamide?
(2S)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-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]pyrrolidine-2-carboxamide has a molecular weight of 606.65 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-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]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167468939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).