3-[5-chloro-6-[[(1S,2R)-2-phenylcyclopropyl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride

C17H17Cl2N3O2 — CID 173125303

IUPAC3-[5-chloro-6-[[(1S,2R)-2-phenylcyclopropyl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride
SMILESCl.O=C(C=Cc1cnc(N[C@H]2C[C@@H]2c2ccccc2)c(Cl)c1)NO
InChIInChI=1S/C17H16ClN3O2.ClH/c18-14-8-11(6-7-16(22)21-23)10-19-17(14)20-15-9-13(15)12-4-2-1-3-5-12;/h1-8,10,13,15,23H,9H2,(H,19,20)(H,21,22);1H/t13-,15+;/m1./s1
InChIKeyBVMXLZXNQGBGMA-PBCQUBLHSA-N
MW366.25 g/mol
LogP3.64
Rot. Bonds5

About 3-[5-chloro-6-[[(1S,2R)-2-phenylcyclopropyl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride

3-[5-chloro-6-[[(1S,2R)-2-phenylcyclopropyl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride (PubChem CID 173125303) has the molecular formula C17H17Cl2N3O2 and a molecular weight of 366.25 g/mol. Its IUPAC name is 3-[5-chloro-6-[[(1S,2R)-2-phenylcyclopropyl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride.

Molecular Properties

Compound Name3-[5-chloro-6-[[(1S,2R)-2-phenylcyclopropyl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride
PubChem CID173125303
Molecular FormulaC17H17Cl2N3O2
Molecular Weight366.25 g/mol
Exact Mass365.07
IUPAC Name3-[5-chloro-6-[[(1S,2R)-2-phenylcyclopropyl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride
SMILESCl.O=C(C=Cc1cnc(N[C@H]2C[C@@H]2c2ccccc2)c(Cl)c1)NO
InChIInChI=1S/C17H16ClN3O2.ClH/c18-14-8-11(6-7-16(22)21-23)10-19-17(14)20-15-9-13(15)12-4-2-1-3-5-12;/h1-8,10,13,15,23H,9H2,(H,19,20)(H,21,22);1H/t13-,15+;/m1./s1
InChIKeyBVMXLZXNQGBGMA-PBCQUBLHSA-N
XLogP3.64
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.25
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 3-[5-chloro-6-[[(1S,2R)-2-phenylcyclopropyl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride?
The IUPAC name of 3-[5-chloro-6-[[(1S,2R)-2-phenylcyclopropyl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride (CID 173125303) is 3-[5-chloro-6-[[(1S,2R)-2-phenylcyclopropyl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride.
What is the SMILES notation for 3-[5-chloro-6-[[(1S,2R)-2-phenylcyclopropyl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride?
The canonical SMILES for 3-[5-chloro-6-[[(1S,2R)-2-phenylcyclopropyl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride is Cl.O=C(C=Cc1cnc(N[C@H]2C[C@@H]2c2ccccc2)c(Cl)c1)NO.
What is the InChIKey of 3-[5-chloro-6-[[(1S,2R)-2-phenylcyclopropyl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride?
The InChIKey is BVMXLZXNQGBGMA-PBCQUBLHSA-N. The full InChI is InChI=1S/C17H16ClN3O2.ClH/c18-14-8-11(6-7-16(22)21-23)10-19-17(14)20-15-9-13(15)12-4-2-1-3-5-12;/h1-8,10,13,15,23H,9H2,(H,19,20)(H,21,22);1H/t13-,15+;/m1./s1.
What are the key properties of 3-[5-chloro-6-[[(1S,2R)-2-phenylcyclopropyl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride?
3-[5-chloro-6-[[(1S,2R)-2-phenylcyclopropyl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride has a molecular weight of 366.25 g/mol, XLogP of 3.64, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-6-[[(1S,2R)-2-phenylcyclopropyl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride is sourced from PubChem (CID 173125303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).