(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(4-fluorophenoxy)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide

C27H36FN5O3 — CID 24857538

IUPAC(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(4-fluorophenoxy)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cc(Oc2ccc(F)cc2)nc(C)n1)C1CCCCC1
InChIInChI=1S/C27H36FN5O3/c1-17(29-3)26(34)32-25(19-8-5-4-6-9-19)27(35)33-15-7-10-23(33)22-16-24(31-18(2)30-22)36-21-13-11-20(28)12-14-21/h11-14,16-17,19,23,25,29H,4-10,15H2,1-3H3,(H,32,34)/t17-,23-,25-/m0/s1
InChIKeyPTIKANXLOMQMEE-XPEQFSOGSA-N
MW497.62 g/mol
LogP4.05
Rot. Bonds8

About (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(4-fluorophenoxy)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide

(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(4-fluorophenoxy)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 24857538) has the molecular formula C27H36FN5O3 and a molecular weight of 497.62 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(4-fluorophenoxy)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(4-fluorophenoxy)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
PubChem CID24857538
Molecular FormulaC27H36FN5O3
Molecular Weight497.62 g/mol
Exact Mass497.28
IUPAC Name(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(4-fluorophenoxy)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cc(Oc2ccc(F)cc2)nc(C)n1)C1CCCCC1
InChIInChI=1S/C27H36FN5O3/c1-17(29-3)26(34)32-25(19-8-5-4-6-9-19)27(35)33-15-7-10-23(33)22-16-24(31-18(2)30-22)36-21-13-11-20(28)12-14-21/h11-14,16-17,19,23,25,29H,4-10,15H2,1-3H3,(H,32,34)/t17-,23-,25-/m0/s1
InChIKeyPTIKANXLOMQMEE-XPEQFSOGSA-N
XLogP4.05
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(4-fluorophenoxy)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(4-fluorophenoxy)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(4-fluorophenoxy)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (CID 24857538) is (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(4-fluorophenoxy)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(4-fluorophenoxy)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(4-fluorophenoxy)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cc(Oc2ccc(F)cc2)nc(C)n1)C1CCCCC1.
What is the InChIKey of (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(4-fluorophenoxy)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
The InChIKey is PTIKANXLOMQMEE-XPEQFSOGSA-N. The full InChI is InChI=1S/C27H36FN5O3/c1-17(29-3)26(34)32-25(19-8-5-4-6-9-19)27(35)33-15-7-10-23(33)22-16-24(31-18(2)30-22)36-21-13-11-20(28)12-14-21/h11-14,16-17,19,23,25,29H,4-10,15H2,1-3H3,(H,32,34)/t17-,23-,25-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(4-fluorophenoxy)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(4-fluorophenoxy)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 497.62 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(4-fluorophenoxy)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 24857538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).