1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methyl-N-(oxan-4-ylmethyl)indole-6-carboxamide

C26H25FN4O2 — CID 118676820

IUPAC1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methyl-N-(oxan-4-ylmethyl)indole-6-carboxamide
SMILESCc1cn(-c2ncc(-c3ccccc3F)cn2)c2cc(C(=O)NCC3CCOCC3)ccc12
InChIInChI=1S/C26H25FN4O2/c1-17-16-31(26-29-14-20(15-30-26)22-4-2-3-5-23(22)27)24-12-19(6-7-21(17)24)25(32)28-13-18-8-10-33-11-9-18/h2-7,12,14-16,18H,8-11,13H2,1H3,(H,28,32)
InChIKeyHGAPUHXSGVFATG-UHFFFAOYSA-N
MW444.51 g/mol
LogP4.69
Rot. Bonds5

About 1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methyl-N-(oxan-4-ylmethyl)indole-6-carboxamide

1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methyl-N-(oxan-4-ylmethyl)indole-6-carboxamide (PubChem CID 118676820) has the molecular formula C26H25FN4O2 and a molecular weight of 444.51 g/mol. Its IUPAC name is 1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methyl-N-(oxan-4-ylmethyl)indole-6-carboxamide.

Molecular Properties

Compound Name1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methyl-N-(oxan-4-ylmethyl)indole-6-carboxamide
PubChem CID118676820
Molecular FormulaC26H25FN4O2
Molecular Weight444.51 g/mol
Exact Mass444.20
IUPAC Name1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methyl-N-(oxan-4-ylmethyl)indole-6-carboxamide
SMILESCc1cn(-c2ncc(-c3ccccc3F)cn2)c2cc(C(=O)NCC3CCOCC3)ccc12
InChIInChI=1S/C26H25FN4O2/c1-17-16-31(26-29-14-20(15-30-26)22-4-2-3-5-23(22)27)24-12-19(6-7-21(17)24)25(32)28-13-18-8-10-33-11-9-18/h2-7,12,14-16,18H,8-11,13H2,1H3,(H,28,32)
InChIKeyHGAPUHXSGVFATG-UHFFFAOYSA-N
XLogP4.69
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylindol-6-yl]-(4-methylpiperazin-1-yl)methanone
CID 118671727
1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinyl-N-(oxolan-3-yl)indole-6-carboxamide
CID 118671950
3,8-diazabicyclo[3.2.1]octan-8-yl-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]methanone
CID 118671915
[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-[(2S)-2-methylmorpholin-4-yl]methanone
CID 118666022
[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfanylindol-6-yl]-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone;hydrate
CID 144998466
4-hydrazinyl-3-methyl-N-(oxan-4-ylmethyl)benzamide
CID 63706454
3-bromo-4-methyl-N-(oxan-4-ylmethyl)benzamide
CID 79462678
[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-thiomorpholin-4-ylmethanone
CID 118676837
4-methyl-N-(oxan-4-ylmethyl)benzamide
CID 110736358
3-(3,4-difluorophenyl)-N-(oxan-4-ylmethyl)benzamide
CID 118793007
N-(oxan-4-ylmethyl)-3-phenylbenzamide
CID 110736393
3,4-dichloro-N-(oxan-4-ylmethyl)benzamide
CID 110736364

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methyl-N-(oxan-4-ylmethyl)indole-6-carboxamide?
The IUPAC name of 1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methyl-N-(oxan-4-ylmethyl)indole-6-carboxamide (CID 118676820) is 1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methyl-N-(oxan-4-ylmethyl)indole-6-carboxamide.
What is the SMILES notation for 1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methyl-N-(oxan-4-ylmethyl)indole-6-carboxamide?
The canonical SMILES for 1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methyl-N-(oxan-4-ylmethyl)indole-6-carboxamide is Cc1cn(-c2ncc(-c3ccccc3F)cn2)c2cc(C(=O)NCC3CCOCC3)ccc12.
What is the InChIKey of 1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methyl-N-(oxan-4-ylmethyl)indole-6-carboxamide?
The InChIKey is HGAPUHXSGVFATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O2/c1-17-16-31(26-29-14-20(15-30-26)22-4-2-3-5-23(22)27)24-12-19(6-7-21(17)24)25(32)28-13-18-8-10-33-11-9-18/h2-7,12,14-16,18H,8-11,13H2,1H3,(H,28,32).
What are the key properties of 1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methyl-N-(oxan-4-ylmethyl)indole-6-carboxamide?
1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methyl-N-(oxan-4-ylmethyl)indole-6-carboxamide has a molecular weight of 444.51 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methyl-N-(oxan-4-ylmethyl)indole-6-carboxamide is sourced from PubChem (CID 118676820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).