N-[3-[(5-chloro-2-pyridinyl)amino]-3-oxopropyl]-4-[(Z)-N-methoxy-C-pyrrolidin-1-ylcarbonimidoyl]benzamide

C21H24ClN5O3 — CID 87855772

IUPACN-[3-[(5-chloro-2-pyridinyl)amino]-3-oxopropyl]-4-[(Z)-N-methoxy-C-pyrrolidin-1-ylcarbonimidoyl]benzamide
SMILESCO/N=C(/c1ccc(C(=O)NCCC(=O)Nc2ccc(Cl)cn2)cc1)N1CCCC1
InChIInChI=1S/C21H24ClN5O3/c1-30-26-20(27-12-2-3-13-27)15-4-6-16(7-5-15)21(29)23-11-10-19(28)25-18-9-8-17(22)14-24-18/h4-9,14H,2-3,10-13H2,1H3,(H,23,29)(H,24,25,28)/b26-20-
InChIKeySAYGXSQDKUCIBU-QOMWVZHYSA-N
MW429.91 g/mol
LogP2.90
Rot. Bonds7

About N-[3-[(5-chloro-2-pyridinyl)amino]-3-oxopropyl]-4-[(Z)-N-methoxy-C-pyrrolidin-1-ylcarbonimidoyl]benzamide

N-[3-[(5-chloro-2-pyridinyl)amino]-3-oxopropyl]-4-[(Z)-N-methoxy-C-pyrrolidin-1-ylcarbonimidoyl]benzamide (PubChem CID 87855772) has the molecular formula C21H24ClN5O3 and a molecular weight of 429.91 g/mol. Its IUPAC name is N-[3-[(5-chloro-2-pyridinyl)amino]-3-oxopropyl]-4-[(Z)-N-methoxy-C-pyrrolidin-1-ylcarbonimidoyl]benzamide.

Molecular Properties

Compound NameN-[3-[(5-chloro-2-pyridinyl)amino]-3-oxopropyl]-4-[(Z)-N-methoxy-C-pyrrolidin-1-ylcarbonimidoyl]benzamide
PubChem CID87855772
Molecular FormulaC21H24ClN5O3
Molecular Weight429.91 g/mol
Exact Mass429.16
IUPAC NameN-[3-[(5-chloro-2-pyridinyl)amino]-3-oxopropyl]-4-[(Z)-N-methoxy-C-pyrrolidin-1-ylcarbonimidoyl]benzamide
SMILESCO/N=C(/c1ccc(C(=O)NCCC(=O)Nc2ccc(Cl)cn2)cc1)N1CCCC1
InChIInChI=1S/C21H24ClN5O3/c1-30-26-20(27-12-2-3-13-27)15-4-6-16(7-5-15)21(29)23-11-10-19(28)25-18-9-8-17(22)14-24-18/h4-9,14H,2-3,10-13H2,1H3,(H,23,29)(H,24,25,28)/b26-20-
InChIKeySAYGXSQDKUCIBU-QOMWVZHYSA-N
XLogP2.90
TPSA95.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.91
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(5-chloro-2-pyridinyl)amino]-3-oxopropyl]-4-[(Z)-N-methoxy-C-pyrrolidin-1-ylcarbonimidoyl]benzamide?
The IUPAC name of N-[3-[(5-chloro-2-pyridinyl)amino]-3-oxopropyl]-4-[(Z)-N-methoxy-C-pyrrolidin-1-ylcarbonimidoyl]benzamide (CID 87855772) is N-[3-[(5-chloro-2-pyridinyl)amino]-3-oxopropyl]-4-[(Z)-N-methoxy-C-pyrrolidin-1-ylcarbonimidoyl]benzamide.
What is the SMILES notation for N-[3-[(5-chloro-2-pyridinyl)amino]-3-oxopropyl]-4-[(Z)-N-methoxy-C-pyrrolidin-1-ylcarbonimidoyl]benzamide?
The canonical SMILES for N-[3-[(5-chloro-2-pyridinyl)amino]-3-oxopropyl]-4-[(Z)-N-methoxy-C-pyrrolidin-1-ylcarbonimidoyl]benzamide is CO/N=C(/c1ccc(C(=O)NCCC(=O)Nc2ccc(Cl)cn2)cc1)N1CCCC1.
What is the InChIKey of N-[3-[(5-chloro-2-pyridinyl)amino]-3-oxopropyl]-4-[(Z)-N-methoxy-C-pyrrolidin-1-ylcarbonimidoyl]benzamide?
The InChIKey is SAYGXSQDKUCIBU-QOMWVZHYSA-N. The full InChI is InChI=1S/C21H24ClN5O3/c1-30-26-20(27-12-2-3-13-27)15-4-6-16(7-5-15)21(29)23-11-10-19(28)25-18-9-8-17(22)14-24-18/h4-9,14H,2-3,10-13H2,1H3,(H,23,29)(H,24,25,28)/b26-20-.
What are the key properties of N-[3-[(5-chloro-2-pyridinyl)amino]-3-oxopropyl]-4-[(Z)-N-methoxy-C-pyrrolidin-1-ylcarbonimidoyl]benzamide?
N-[3-[(5-chloro-2-pyridinyl)amino]-3-oxopropyl]-4-[(Z)-N-methoxy-C-pyrrolidin-1-ylcarbonimidoyl]benzamide has a molecular weight of 429.91 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5-chloro-2-pyridinyl)amino]-3-oxopropyl]-4-[(Z)-N-methoxy-C-pyrrolidin-1-ylcarbonimidoyl]benzamide is sourced from PubChem (CID 87855772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).