(Z)-3-[(5-bromo-2-pyridinyl)amino]-2-cyano-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide

C19H13BrN4O2 — CID 108843158

IUPAC(Z)-3-[(5-bromo-2-pyridinyl)amino]-2-cyano-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide
SMILESN#C/C(=C/Nc1ccc(Br)cn1)C(=O)Nc1cccc2c(O)cccc12
InChIInChI=1S/C19H13BrN4O2/c20-13-7-8-18(23-11-13)22-10-12(9-21)19(26)24-16-5-1-4-15-14(16)3-2-6-17(15)25/h1-8,10-11,25H,(H,22,23)(H,24,26)/b12-10-
InChIKeyBWSJKFMXNCLINA-BENRWUELSA-N
MW409.24 g/mol
LogP4.16
Rot. Bonds4

About (Z)-3-[(5-bromo-2-pyridinyl)amino]-2-cyano-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide

(Z)-3-[(5-bromo-2-pyridinyl)amino]-2-cyano-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide (PubChem CID 108843158) has the molecular formula C19H13BrN4O2 and a molecular weight of 409.24 g/mol. Its IUPAC name is (Z)-3-[(5-bromo-2-pyridinyl)amino]-2-cyano-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[(5-bromo-2-pyridinyl)amino]-2-cyano-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide
PubChem CID108843158
Molecular FormulaC19H13BrN4O2
Molecular Weight409.24 g/mol
Exact Mass408.02
IUPAC Name(Z)-3-[(5-bromo-2-pyridinyl)amino]-2-cyano-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide
SMILESN#C/C(=C/Nc1ccc(Br)cn1)C(=O)Nc1cccc2c(O)cccc12
InChIInChI=1S/C19H13BrN4O2/c20-13-7-8-18(23-11-13)22-10-12(9-21)19(26)24-16-5-1-4-15-14(16)3-2-6-17(15)25/h1-8,10-11,25H,(H,22,23)(H,24,26)/b12-10-
InChIKeyBWSJKFMXNCLINA-BENRWUELSA-N
XLogP4.16
TPSA98.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.24
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-N-(5-hydroxynaphthalen-1-yl)-3-(pyrimidin-2-ylamino)prop-2-enamide
CID 108842954
(Z)-N-(4-aminophenyl)-3-[(5-bromo-2-pyridinyl)amino]-2-cyanoprop-2-enamide
CID 108818266
(Z)-3-[(5-bromo-2-pyridinyl)amino]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 108852096
(Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyano-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide
CID 108843154
(Z)-2-cyano-3-(3,5-dimethylanilino)-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide
CID 108843063
(Z)-3-[(5-bromo-2-pyridinyl)amino]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 108828696
3-[[(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-3-oxoprop-1-enyl]amino]benzoic acid
CID 108842806
(Z)-2-cyano-3-(2-ethoxyanilino)-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide
CID 108843062
(Z)-2-cyano-3-(2,4-difluoroanilino)-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide
CID 108843121
(Z)-2-cyano-N-(5-hydroxynaphthalen-1-yl)-3-(pyridin-2-ylmethylamino)prop-2-enamide
CID 108842938
(Z)-3-(3H-benzimidazol-5-ylamino)-2-cyano-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide
CID 108843034
(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-N-(2-methoxyphenyl)prop-2-enamide
CID 108820969

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(5-bromo-2-pyridinyl)amino]-2-cyano-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide?
The IUPAC name of (Z)-3-[(5-bromo-2-pyridinyl)amino]-2-cyano-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide (CID 108843158) is (Z)-3-[(5-bromo-2-pyridinyl)amino]-2-cyano-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[(5-bromo-2-pyridinyl)amino]-2-cyano-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide?
The canonical SMILES for (Z)-3-[(5-bromo-2-pyridinyl)amino]-2-cyano-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide is N#C/C(=C/Nc1ccc(Br)cn1)C(=O)Nc1cccc2c(O)cccc12.
What is the InChIKey of (Z)-3-[(5-bromo-2-pyridinyl)amino]-2-cyano-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide?
The InChIKey is BWSJKFMXNCLINA-BENRWUELSA-N. The full InChI is InChI=1S/C19H13BrN4O2/c20-13-7-8-18(23-11-13)22-10-12(9-21)19(26)24-16-5-1-4-15-14(16)3-2-6-17(15)25/h1-8,10-11,25H,(H,22,23)(H,24,26)/b12-10-.
What are the key properties of (Z)-3-[(5-bromo-2-pyridinyl)amino]-2-cyano-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide?
(Z)-3-[(5-bromo-2-pyridinyl)amino]-2-cyano-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide has a molecular weight of 409.24 g/mol, XLogP of 4.16, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(5-bromo-2-pyridinyl)amino]-2-cyano-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide is sourced from PubChem (CID 108843158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).