5-[[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]-1-methylpyrazole-3-carboxamide

C33H33F3N8O3 — CID 164535058

IUPAC5-[[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]-1-methylpyrazole-3-carboxamide
SMILESCCc1c(F)ccc2cc(O)cc(-c3ncc4c(NCc5cc(C(N)=O)nn5C)nc(OC[C@@]56CCCN5CC(F)C6)nc4c3F)c12
InChIInChI=1S/C33H33F3N8O3/c1-3-21-24(35)6-5-17-9-20(45)11-22(26(17)21)28-27(36)29-23(14-38-28)31(39-13-19-10-25(30(37)46)42-43(19)2)41-32(40-29)47-16-33-7-4-8-44(33)15-18(34)12-33/h5-6,9-11,14,18,45H,3-4,7-8,12-13,15-16H2,1-2H3,(H2,37,46)(H,39,40,41)/t18?,33-/m0/s1
InChIKeyLKXVSIGZWUFFSM-LUWDARPISA-N
MW646.67 g/mol
LogP4.79
Rot. Bonds9

About 5-[[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]-1-methylpyrazole-3-carboxamide

5-[[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]-1-methylpyrazole-3-carboxamide (PubChem CID 164535058) has the molecular formula C33H33F3N8O3 and a molecular weight of 646.67 g/mol. Its IUPAC name is 5-[[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name5-[[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]-1-methylpyrazole-3-carboxamide
PubChem CID164535058
Molecular FormulaC33H33F3N8O3
Molecular Weight646.67 g/mol
Exact Mass646.26
IUPAC Name5-[[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]-1-methylpyrazole-3-carboxamide
SMILESCCc1c(F)ccc2cc(O)cc(-c3ncc4c(NCc5cc(C(N)=O)nn5C)nc(OC[C@@]56CCCN5CC(F)C6)nc4c3F)c12
InChIInChI=1S/C33H33F3N8O3/c1-3-21-24(35)6-5-17-9-20(45)11-22(26(17)21)28-27(36)29-23(14-38-28)31(39-13-19-10-25(30(37)46)42-43(19)2)41-32(40-29)47-16-33-7-4-8-44(33)15-18(34)12-33/h5-6,9-11,14,18,45H,3-4,7-8,12-13,15-16H2,1-2H3,(H2,37,46)(H,39,40,41)/t18?,33-/m0/s1
InChIKeyLKXVSIGZWUFFSM-LUWDARPISA-N
XLogP4.79
TPSA144.31 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.67
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 5-[[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]-1-methylpyrazole-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-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]-1-methylpyrazole-3-carboxamide?
The IUPAC name of 5-[[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]-1-methylpyrazole-3-carboxamide (CID 164535058) is 5-[[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for 5-[[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]-1-methylpyrazole-3-carboxamide?
The canonical SMILES for 5-[[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]-1-methylpyrazole-3-carboxamide is CCc1c(F)ccc2cc(O)cc(-c3ncc4c(NCc5cc(C(N)=O)nn5C)nc(OC[C@@]56CCCN5CC(F)C6)nc4c3F)c12.
What is the InChIKey of 5-[[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]-1-methylpyrazole-3-carboxamide?
The InChIKey is LKXVSIGZWUFFSM-LUWDARPISA-N. The full InChI is InChI=1S/C33H33F3N8O3/c1-3-21-24(35)6-5-17-9-20(45)11-22(26(17)21)28-27(36)29-23(14-38-28)31(39-13-19-10-25(30(37)46)42-43(19)2)41-32(40-29)47-16-33-7-4-8-44(33)15-18(34)12-33/h5-6,9-11,14,18,45H,3-4,7-8,12-13,15-16H2,1-2H3,(H2,37,46)(H,39,40,41)/t18?,33-/m0/s1.
What are the key properties of 5-[[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]-1-methylpyrazole-3-carboxamide?
5-[[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]-1-methylpyrazole-3-carboxamide has a molecular weight of 646.67 g/mol, XLogP of 4.79, 9 rotatable bonds, 3 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-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 164535058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).