(2S)-2-(2-fluorophenoxy)-N-[[4-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)cyclohexyl]methyl]propanamide

C26H29FN4O2 — CID 98132255

IUPAC(2S)-2-(2-fluorophenoxy)-N-[[4-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)cyclohexyl]methyl]propanamide
SMILESCc1ncc(-c2ccncc2)c(C2CCC(CNC(=O)[C@H](C)Oc3ccccc3F)CC2)n1
InChIInChI=1S/C26H29FN4O2/c1-17(33-24-6-4-3-5-23(24)27)26(32)30-15-19-7-9-21(10-8-19)25-22(16-29-18(2)31-25)20-11-13-28-14-12-20/h3-6,11-14,16-17,19,21H,7-10,15H2,1-2H3,(H,30,32)/t17-,19?,21?/m0/s1
InChIKeyLEWDDXROUPWMDI-OCDPCBSRSA-N
MW448.54 g/mol
LogP4.84
Rot. Bonds7

About (2S)-2-(2-fluorophenoxy)-N-[[4-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)cyclohexyl]methyl]propanamide

(2S)-2-(2-fluorophenoxy)-N-[[4-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)cyclohexyl]methyl]propanamide (PubChem CID 98132255) has the molecular formula C26H29FN4O2 and a molecular weight of 448.54 g/mol. Its IUPAC name is (2S)-2-(2-fluorophenoxy)-N-[[4-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)cyclohexyl]methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(2-fluorophenoxy)-N-[[4-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)cyclohexyl]methyl]propanamide
PubChem CID98132255
Molecular FormulaC26H29FN4O2
Molecular Weight448.54 g/mol
Exact Mass448.23
IUPAC Name(2S)-2-(2-fluorophenoxy)-N-[[4-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)cyclohexyl]methyl]propanamide
SMILESCc1ncc(-c2ccncc2)c(C2CCC(CNC(=O)[C@H](C)Oc3ccccc3F)CC2)n1
InChIInChI=1S/C26H29FN4O2/c1-17(33-24-6-4-3-5-23(24)27)26(32)30-15-19-7-9-21(10-8-19)25-22(16-29-18(2)31-25)20-11-13-28-14-12-20/h3-6,11-14,16-17,19,21H,7-10,15H2,1-2H3,(H,30,32)/t17-,19?,21?/m0/s1
InChIKeyLEWDDXROUPWMDI-OCDPCBSRSA-N
XLogP4.84
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-fluorophenoxy)-N-[[4-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)cyclohexyl]methyl]propanamide?
The IUPAC name of (2S)-2-(2-fluorophenoxy)-N-[[4-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)cyclohexyl]methyl]propanamide (CID 98132255) is (2S)-2-(2-fluorophenoxy)-N-[[4-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)cyclohexyl]methyl]propanamide.
What is the SMILES notation for (2S)-2-(2-fluorophenoxy)-N-[[4-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)cyclohexyl]methyl]propanamide?
The canonical SMILES for (2S)-2-(2-fluorophenoxy)-N-[[4-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)cyclohexyl]methyl]propanamide is Cc1ncc(-c2ccncc2)c(C2CCC(CNC(=O)[C@H](C)Oc3ccccc3F)CC2)n1.
What is the InChIKey of (2S)-2-(2-fluorophenoxy)-N-[[4-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)cyclohexyl]methyl]propanamide?
The InChIKey is LEWDDXROUPWMDI-OCDPCBSRSA-N. The full InChI is InChI=1S/C26H29FN4O2/c1-17(33-24-6-4-3-5-23(24)27)26(32)30-15-19-7-9-21(10-8-19)25-22(16-29-18(2)31-25)20-11-13-28-14-12-20/h3-6,11-14,16-17,19,21H,7-10,15H2,1-2H3,(H,30,32)/t17-,19?,21?/m0/s1.
What are the key properties of (2S)-2-(2-fluorophenoxy)-N-[[4-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)cyclohexyl]methyl]propanamide?
(2S)-2-(2-fluorophenoxy)-N-[[4-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)cyclohexyl]methyl]propanamide has a molecular weight of 448.54 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-fluorophenoxy)-N-[[4-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)cyclohexyl]methyl]propanamide is sourced from PubChem (CID 98132255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).