1-acetyl-N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide

C31H31FN6O4 — CID 57404888

IUPAC1-acetyl-N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)Nc2cccc(-c3ccc(Oc4ccc(F)cc4)cc3)n2)CC1
InChIInChI=1S/C31H31FN6O4/c1-20(39)38-15-13-22(14-16-38)30(40)36-28(17-24-18-33-19-34-24)31(41)37-29-4-2-3-27(35-29)21-5-9-25(10-6-21)42-26-11-7-23(32)8-12-26/h2-12,18-19,22,28H,13-17H2,1H3,(H,33,34)(H,36,40)(H,35,37,41)/t28-/m0/s1
InChIKeyNAAXFPKYTUJLIU-NDEPHWFRSA-N
MW570.63 g/mol
LogP4.33
Rot. Bonds9

About 1-acetyl-N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide

1-acetyl-N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide (PubChem CID 57404888) has the molecular formula C31H31FN6O4 and a molecular weight of 570.63 g/mol. Its IUPAC name is 1-acetyl-N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide
PubChem CID57404888
Molecular FormulaC31H31FN6O4
Molecular Weight570.63 g/mol
Exact Mass570.24
IUPAC Name1-acetyl-N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)Nc2cccc(-c3ccc(Oc4ccc(F)cc4)cc3)n2)CC1
InChIInChI=1S/C31H31FN6O4/c1-20(39)38-15-13-22(14-16-38)30(40)36-28(17-24-18-33-19-34-24)31(41)37-29-4-2-3-27(35-29)21-5-9-25(10-6-21)42-26-11-7-23(32)8-12-26/h2-12,18-19,22,28H,13-17H2,1H3,(H,33,34)(H,36,40)(H,35,37,41)/t28-/m0/s1
InChIKeyNAAXFPKYTUJLIU-NDEPHWFRSA-N
XLogP4.33
TPSA129.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.63
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-acetyl-N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide?
The IUPAC name of 1-acetyl-N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide (CID 57404888) is 1-acetyl-N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-acetyl-N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-acetyl-N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide is CC(=O)N1CCC(C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)Nc2cccc(-c3ccc(Oc4ccc(F)cc4)cc3)n2)CC1.
What is the InChIKey of 1-acetyl-N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide?
The InChIKey is NAAXFPKYTUJLIU-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H31FN6O4/c1-20(39)38-15-13-22(14-16-38)30(40)36-28(17-24-18-33-19-34-24)31(41)37-29-4-2-3-27(35-29)21-5-9-25(10-6-21)42-26-11-7-23(32)8-12-26/h2-12,18-19,22,28H,13-17H2,1H3,(H,33,34)(H,36,40)(H,35,37,41)/t28-/m0/s1.
What are the key properties of 1-acetyl-N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide?
1-acetyl-N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide has a molecular weight of 570.63 g/mol, XLogP of 4.33, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 57404888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).