3-[ethyl(oxan-4-yl)amino]-5-(5-fluoro-6-morpholin-4-yl-3-pyridinyl)-2-methyl-N-[(1-methyl-3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridin-4-yl)methyl]benzamide

C34H42FN5O4 — CID 118255923

IUPAC3-[ethyl(oxan-4-yl)amino]-5-(5-fluoro-6-morpholin-4-yl-3-pyridinyl)-2-methyl-N-[(1-methyl-3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridin-4-yl)methyl]benzamide
SMILESCCN(c1cc(-c2cnc(N3CCOCC3)c(F)c2)cc(C(=O)NCc2c3c(c(C)[nH]c2=O)CCC3)c1C)C1CCOCC1
InChIInChI=1S/C34H42FN5O4/c1-4-40(25-8-12-43-13-9-25)31-18-23(24-17-30(35)32(36-19-24)39-10-14-44-15-11-39)16-28(21(31)2)33(41)37-20-29-27-7-5-6-26(27)22(3)38-34(29)42/h16-19,25H,4-15,20H2,1-3H3,(H,37,41)(H,38,42)
InChIKeyQEDIZHVLRQMABI-UHFFFAOYSA-N
MW603.74 g/mol
LogP4.45
Rot. Bonds8

About 3-[ethyl(oxan-4-yl)amino]-5-(5-fluoro-6-morpholin-4-yl-3-pyridinyl)-2-methyl-N-[(1-methyl-3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridin-4-yl)methyl]benzamide

3-[ethyl(oxan-4-yl)amino]-5-(5-fluoro-6-morpholin-4-yl-3-pyridinyl)-2-methyl-N-[(1-methyl-3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridin-4-yl)methyl]benzamide (PubChem CID 118255923) has the molecular formula C34H42FN5O4 and a molecular weight of 603.74 g/mol. Its IUPAC name is 3-[ethyl(oxan-4-yl)amino]-5-(5-fluoro-6-morpholin-4-yl-3-pyridinyl)-2-methyl-N-[(1-methyl-3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridin-4-yl)methyl]benzamide.

Molecular Properties

Compound Name3-[ethyl(oxan-4-yl)amino]-5-(5-fluoro-6-morpholin-4-yl-3-pyridinyl)-2-methyl-N-[(1-methyl-3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridin-4-yl)methyl]benzamide
PubChem CID118255923
Molecular FormulaC34H42FN5O4
Molecular Weight603.74 g/mol
Exact Mass603.32
IUPAC Name3-[ethyl(oxan-4-yl)amino]-5-(5-fluoro-6-morpholin-4-yl-3-pyridinyl)-2-methyl-N-[(1-methyl-3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridin-4-yl)methyl]benzamide
SMILESCCN(c1cc(-c2cnc(N3CCOCC3)c(F)c2)cc(C(=O)NCc2c3c(c(C)[nH]c2=O)CCC3)c1C)C1CCOCC1
InChIInChI=1S/C34H42FN5O4/c1-4-40(25-8-12-43-13-9-25)31-18-23(24-17-30(35)32(36-19-24)39-10-14-44-15-11-39)16-28(21(31)2)33(41)37-20-29-27-7-5-6-26(27)22(3)38-34(29)42/h16-19,25H,4-15,20H2,1-3H3,(H,37,41)(H,38,42)
InChIKeyQEDIZHVLRQMABI-UHFFFAOYSA-N
XLogP4.45
TPSA99.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.74
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(oxan-4-yl)amino]-5-(5-fluoro-6-morpholin-4-yl-3-pyridinyl)-2-methyl-N-[(1-methyl-3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridin-4-yl)methyl]benzamide?
The IUPAC name of 3-[ethyl(oxan-4-yl)amino]-5-(5-fluoro-6-morpholin-4-yl-3-pyridinyl)-2-methyl-N-[(1-methyl-3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridin-4-yl)methyl]benzamide (CID 118255923) is 3-[ethyl(oxan-4-yl)amino]-5-(5-fluoro-6-morpholin-4-yl-3-pyridinyl)-2-methyl-N-[(1-methyl-3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridin-4-yl)methyl]benzamide.
What is the SMILES notation for 3-[ethyl(oxan-4-yl)amino]-5-(5-fluoro-6-morpholin-4-yl-3-pyridinyl)-2-methyl-N-[(1-methyl-3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridin-4-yl)methyl]benzamide?
The canonical SMILES for 3-[ethyl(oxan-4-yl)amino]-5-(5-fluoro-6-morpholin-4-yl-3-pyridinyl)-2-methyl-N-[(1-methyl-3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridin-4-yl)methyl]benzamide is CCN(c1cc(-c2cnc(N3CCOCC3)c(F)c2)cc(C(=O)NCc2c3c(c(C)[nH]c2=O)CCC3)c1C)C1CCOCC1.
What is the InChIKey of 3-[ethyl(oxan-4-yl)amino]-5-(5-fluoro-6-morpholin-4-yl-3-pyridinyl)-2-methyl-N-[(1-methyl-3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridin-4-yl)methyl]benzamide?
The InChIKey is QEDIZHVLRQMABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42FN5O4/c1-4-40(25-8-12-43-13-9-25)31-18-23(24-17-30(35)32(36-19-24)39-10-14-44-15-11-39)16-28(21(31)2)33(41)37-20-29-27-7-5-6-26(27)22(3)38-34(29)42/h16-19,25H,4-15,20H2,1-3H3,(H,37,41)(H,38,42).
What are the key properties of 3-[ethyl(oxan-4-yl)amino]-5-(5-fluoro-6-morpholin-4-yl-3-pyridinyl)-2-methyl-N-[(1-methyl-3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridin-4-yl)methyl]benzamide?
3-[ethyl(oxan-4-yl)amino]-5-(5-fluoro-6-morpholin-4-yl-3-pyridinyl)-2-methyl-N-[(1-methyl-3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridin-4-yl)methyl]benzamide has a molecular weight of 603.74 g/mol, XLogP of 4.45, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(oxan-4-yl)amino]-5-(5-fluoro-6-morpholin-4-yl-3-pyridinyl)-2-methyl-N-[(1-methyl-3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridin-4-yl)methyl]benzamide is sourced from PubChem (CID 118255923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).