5-[[[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]amino]methyl]-N,N,1-trimethylpyrazole-3-carboxamide

C35H37F3N8O3 — CID 164534759

IUPAC5-[[[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]amino]methyl]-N,N,1-trimethylpyrazole-3-carboxamide
SMILESCCc1c(F)ccc2cc(O)cc(-c3ncc4c(NCc5cc(C(=O)N(C)C)nn5C)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIInChI=1S/C35H37F3N8O3/c1-5-23-26(37)8-7-19-11-22(47)13-24(28(19)23)30-29(38)31-25(16-39-30)32(40-15-21-12-27(43-45(21)4)33(48)44(2)3)42-34(41-31)49-18-35-9-6-10-46(35)17-20(36)14-35/h7-8,11-13,16,20,47H,5-6,9-10,14-15,17-18H2,1-4H3,(H,40,41,42)/t20-,35+/m1/s1
InChIKeyQWLYANYYMPDUKS-GOKJBEJGSA-N
MW674.73 g/mol
LogP5.39
Rot. Bonds9

About 5-[[[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]amino]methyl]-N,N,1-trimethylpyrazole-3-carboxamide

5-[[[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]amino]methyl]-N,N,1-trimethylpyrazole-3-carboxamide (PubChem CID 164534759) has the molecular formula C35H37F3N8O3 and a molecular weight of 674.73 g/mol. Its IUPAC name is 5-[[[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]amino]methyl]-N,N,1-trimethylpyrazole-3-carboxamide.

Molecular Properties

Compound Name5-[[[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]amino]methyl]-N,N,1-trimethylpyrazole-3-carboxamide
PubChem CID164534759
Molecular FormulaC35H37F3N8O3
Molecular Weight674.73 g/mol
Exact Mass674.29
IUPAC Name5-[[[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]amino]methyl]-N,N,1-trimethylpyrazole-3-carboxamide
SMILESCCc1c(F)ccc2cc(O)cc(-c3ncc4c(NCc5cc(C(=O)N(C)C)nn5C)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIInChI=1S/C35H37F3N8O3/c1-5-23-26(37)8-7-19-11-22(47)13-24(28(19)23)30-29(38)31-25(16-39-30)32(40-15-21-12-27(43-45(21)4)33(48)44(2)3)42-34(41-31)49-18-35-9-6-10-46(35)17-20(36)14-35/h7-8,11-13,16,20,47H,5-6,9-10,14-15,17-18H2,1-4H3,(H,40,41,42)/t20-,35+/m1/s1
InChIKeyQWLYANYYMPDUKS-GOKJBEJGSA-N
XLogP5.39
TPSA121.53 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.73
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 5-[[[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]amino]methyl]-N,N,1-trimethylpyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[[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]amino]methyl]-N,N,1-trimethylpyrazole-3-carboxamide?
The IUPAC name of 5-[[[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]amino]methyl]-N,N,1-trimethylpyrazole-3-carboxamide (CID 164534759) is 5-[[[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]amino]methyl]-N,N,1-trimethylpyrazole-3-carboxamide.
What is the SMILES notation for 5-[[[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]amino]methyl]-N,N,1-trimethylpyrazole-3-carboxamide?
The canonical SMILES for 5-[[[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]amino]methyl]-N,N,1-trimethylpyrazole-3-carboxamide is CCc1c(F)ccc2cc(O)cc(-c3ncc4c(NCc5cc(C(=O)N(C)C)nn5C)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.
What is the InChIKey of 5-[[[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]amino]methyl]-N,N,1-trimethylpyrazole-3-carboxamide?
The InChIKey is QWLYANYYMPDUKS-GOKJBEJGSA-N. The full InChI is InChI=1S/C35H37F3N8O3/c1-5-23-26(37)8-7-19-11-22(47)13-24(28(19)23)30-29(38)31-25(16-39-30)32(40-15-21-12-27(43-45(21)4)33(48)44(2)3)42-34(41-31)49-18-35-9-6-10-46(35)17-20(36)14-35/h7-8,11-13,16,20,47H,5-6,9-10,14-15,17-18H2,1-4H3,(H,40,41,42)/t20-,35+/m1/s1.
What are the key properties of 5-[[[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]amino]methyl]-N,N,1-trimethylpyrazole-3-carboxamide?
5-[[[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]amino]methyl]-N,N,1-trimethylpyrazole-3-carboxamide has a molecular weight of 674.73 g/mol, XLogP of 5.39, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[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]amino]methyl]-N,N,1-trimethylpyrazole-3-carboxamide is sourced from PubChem (CID 164534759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).