2-[[4-[C-[(Z)-1-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]but-1-enyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperidin-1-yl]methyl]prop-2-enoic acid

C24H31F2N3O3 — CID 169205323

IUPAC2-[[4-[C-[(Z)-1-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]but-1-enyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperidin-1-yl]methyl]prop-2-enoic acid
SMILESC=C(CN1CCC(C(=N/C=C\C)/C(=C/CC)Oc2ccc(C(C)(F)F)nc2)CC1)C(=O)O
InChIInChI=1S/C24H31F2N3O3/c1-5-7-20(32-19-8-9-21(28-15-19)24(4,25)26)22(27-12-6-2)18-10-13-29(14-11-18)16-17(3)23(30)31/h6-9,12,15,18H,3,5,10-11,13-14,16H2,1-2,4H3,(H,30,31)/b12-6-,20-7-,27-22-
InChIKeyPQDHQTIGMPPZQH-VLMSNMGPSA-N
MW447.53 g/mol
LogP5.19
Rot. Bonds10

About 2-[[4-[C-[(Z)-1-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]but-1-enyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperidin-1-yl]methyl]prop-2-enoic acid

2-[[4-[C-[(Z)-1-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]but-1-enyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperidin-1-yl]methyl]prop-2-enoic acid (PubChem CID 169205323) has the molecular formula C24H31F2N3O3 and a molecular weight of 447.53 g/mol. Its IUPAC name is 2-[[4-[C-[(Z)-1-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]but-1-enyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperidin-1-yl]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[4-[C-[(Z)-1-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]but-1-enyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperidin-1-yl]methyl]prop-2-enoic acid
PubChem CID169205323
Molecular FormulaC24H31F2N3O3
Molecular Weight447.53 g/mol
Exact Mass447.23
IUPAC Name2-[[4-[C-[(Z)-1-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]but-1-enyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperidin-1-yl]methyl]prop-2-enoic acid
SMILESC=C(CN1CCC(C(=N/C=C\C)/C(=C/CC)Oc2ccc(C(C)(F)F)nc2)CC1)C(=O)O
InChIInChI=1S/C24H31F2N3O3/c1-5-7-20(32-19-8-9-21(28-15-19)24(4,25)26)22(27-12-6-2)18-10-13-29(14-11-18)16-17(3)23(30)31/h6-9,12,15,18H,3,5,10-11,13-14,16H2,1-2,4H3,(H,30,31)/b12-6-,20-7-,27-22-
InChIKeyPQDHQTIGMPPZQH-VLMSNMGPSA-N
XLogP5.19
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.53
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[C-[(Z)-1-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]but-1-enyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperidin-1-yl]methyl]prop-2-enoic acid?
The IUPAC name of 2-[[4-[C-[(Z)-1-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]but-1-enyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperidin-1-yl]methyl]prop-2-enoic acid (CID 169205323) is 2-[[4-[C-[(Z)-1-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]but-1-enyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperidin-1-yl]methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[4-[C-[(Z)-1-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]but-1-enyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperidin-1-yl]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[[4-[C-[(Z)-1-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]but-1-enyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperidin-1-yl]methyl]prop-2-enoic acid is C=C(CN1CCC(C(=N/C=C\C)/C(=C/CC)Oc2ccc(C(C)(F)F)nc2)CC1)C(=O)O.
What is the InChIKey of 2-[[4-[C-[(Z)-1-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]but-1-enyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperidin-1-yl]methyl]prop-2-enoic acid?
The InChIKey is PQDHQTIGMPPZQH-VLMSNMGPSA-N. The full InChI is InChI=1S/C24H31F2N3O3/c1-5-7-20(32-19-8-9-21(28-15-19)24(4,25)26)22(27-12-6-2)18-10-13-29(14-11-18)16-17(3)23(30)31/h6-9,12,15,18H,3,5,10-11,13-14,16H2,1-2,4H3,(H,30,31)/b12-6-,20-7-,27-22-.
What are the key properties of 2-[[4-[C-[(Z)-1-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]but-1-enyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperidin-1-yl]methyl]prop-2-enoic acid?
2-[[4-[C-[(Z)-1-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]but-1-enyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperidin-1-yl]methyl]prop-2-enoic acid has a molecular weight of 447.53 g/mol, XLogP of 5.19, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[C-[(Z)-1-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]but-1-enyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperidin-1-yl]methyl]prop-2-enoic acid is sourced from PubChem (CID 169205323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).