(2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-4-methyl-2-(propan-2-ylcarbamoylamino)pentanamide

C27H31FN4O3 — CID 57404707

IUPAC(2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-4-methyl-2-(propan-2-ylcarbamoylamino)pentanamide
SMILESCC(C)C[C@H](NC(=O)NC(C)C)C(=O)Nc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C27H31FN4O3/c1-17(2)16-24(31-27(34)29-18(3)4)26(33)32-25-7-5-6-23(30-25)19-8-12-21(13-9-19)35-22-14-10-20(28)11-15-22/h5-15,17-18,24H,16H2,1-4H3,(H2,29,31,34)(H,30,32,33)/t24-/m0/s1
InChIKeyFPYYGBIMVYQKGL-DEOSSOPVSA-N
MW478.57 g/mol
LogP5.74
Rot. Bonds9

About (2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-4-methyl-2-(propan-2-ylcarbamoylamino)pentanamide

(2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-4-methyl-2-(propan-2-ylcarbamoylamino)pentanamide (PubChem CID 57404707) has the molecular formula C27H31FN4O3 and a molecular weight of 478.57 g/mol. Its IUPAC name is (2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-4-methyl-2-(propan-2-ylcarbamoylamino)pentanamide.

Molecular Properties

Compound Name(2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-4-methyl-2-(propan-2-ylcarbamoylamino)pentanamide
PubChem CID57404707
Molecular FormulaC27H31FN4O3
Molecular Weight478.57 g/mol
Exact Mass478.24
IUPAC Name(2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-4-methyl-2-(propan-2-ylcarbamoylamino)pentanamide
SMILESCC(C)C[C@H](NC(=O)NC(C)C)C(=O)Nc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C27H31FN4O3/c1-17(2)16-24(31-27(34)29-18(3)4)26(33)32-25-7-5-6-23(30-25)19-8-12-21(13-9-19)35-22-14-10-20(28)11-15-22/h5-15,17-18,24H,16H2,1-4H3,(H2,29,31,34)(H,30,32,33)/t24-/m0/s1
InChIKeyFPYYGBIMVYQKGL-DEOSSOPVSA-N
XLogP5.74
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.57
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-4-methyl-2-(propan-2-ylcarbamoylamino)pentanamide?
The IUPAC name of (2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-4-methyl-2-(propan-2-ylcarbamoylamino)pentanamide (CID 57404707) is (2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-4-methyl-2-(propan-2-ylcarbamoylamino)pentanamide.
What is the SMILES notation for (2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-4-methyl-2-(propan-2-ylcarbamoylamino)pentanamide?
The canonical SMILES for (2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-4-methyl-2-(propan-2-ylcarbamoylamino)pentanamide is CC(C)C[C@H](NC(=O)NC(C)C)C(=O)Nc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.
What is the InChIKey of (2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-4-methyl-2-(propan-2-ylcarbamoylamino)pentanamide?
The InChIKey is FPYYGBIMVYQKGL-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H31FN4O3/c1-17(2)16-24(31-27(34)29-18(3)4)26(33)32-25-7-5-6-23(30-25)19-8-12-21(13-9-19)35-22-14-10-20(28)11-15-22/h5-15,17-18,24H,16H2,1-4H3,(H2,29,31,34)(H,30,32,33)/t24-/m0/s1.
What are the key properties of (2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-4-methyl-2-(propan-2-ylcarbamoylamino)pentanamide?
(2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-4-methyl-2-(propan-2-ylcarbamoylamino)pentanamide has a molecular weight of 478.57 g/mol, XLogP of 5.74, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-4-methyl-2-(propan-2-ylcarbamoylamino)pentanamide is sourced from PubChem (CID 57404707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).