(E)-3-[5-chloro-6-[[(1S,2R)-2-phenylcyclopropyl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide

C22H24ClN3O3 — CID 87637094

IUPAC(E)-3-[5-chloro-6-[[(1S,2R)-2-phenylcyclopropyl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide
SMILESO=C(/C=C/c1cnc(N[C@H]2C[C@@H]2c2ccccc2)c(Cl)c1)NOC1CCCCO1
InChIInChI=1S/C22H24ClN3O3/c23-18-12-15(9-10-20(27)26-29-21-8-4-5-11-28-21)14-24-22(18)25-19-13-17(19)16-6-2-1-3-7-16/h1-3,6-7,9-10,12,14,17,19,21H,4-5,8,11,13H2,(H,24,25)(H,26,27)/b10-9+/t17-,19+,21?/m1/s1
InChIKeyDRVCXNDCPAAXJB-RGUYTFHCSA-N
MW413.91 g/mol
LogP4.29
Rot. Bonds7

About (E)-3-[5-chloro-6-[[(1S,2R)-2-phenylcyclopropyl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide

(E)-3-[5-chloro-6-[[(1S,2R)-2-phenylcyclopropyl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide (PubChem CID 87637094) has the molecular formula C22H24ClN3O3 and a molecular weight of 413.91 g/mol. Its IUPAC name is (E)-3-[5-chloro-6-[[(1S,2R)-2-phenylcyclopropyl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-chloro-6-[[(1S,2R)-2-phenylcyclopropyl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide
PubChem CID87637094
Molecular FormulaC22H24ClN3O3
Molecular Weight413.91 g/mol
Exact Mass413.15
IUPAC Name(E)-3-[5-chloro-6-[[(1S,2R)-2-phenylcyclopropyl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide
SMILESO=C(/C=C/c1cnc(N[C@H]2C[C@@H]2c2ccccc2)c(Cl)c1)NOC1CCCCO1
InChIInChI=1S/C22H24ClN3O3/c23-18-12-15(9-10-20(27)26-29-21-8-4-5-11-28-21)14-24-22(18)25-19-13-17(19)16-6-2-1-3-7-16/h1-3,6-7,9-10,12,14,17,19,21H,4-5,8,11,13H2,(H,24,25)(H,26,27)/b10-9+/t17-,19+,21?/m1/s1
InChIKeyDRVCXNDCPAAXJB-RGUYTFHCSA-N
XLogP4.29
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 (E)-3-[5-chloro-6-[[(1S,2R)-2-phenylcyclopropyl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide?
The IUPAC name of (E)-3-[5-chloro-6-[[(1S,2R)-2-phenylcyclopropyl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide (CID 87637094) is (E)-3-[5-chloro-6-[[(1S,2R)-2-phenylcyclopropyl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide.
What is the SMILES notation for (E)-3-[5-chloro-6-[[(1S,2R)-2-phenylcyclopropyl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide?
The canonical SMILES for (E)-3-[5-chloro-6-[[(1S,2R)-2-phenylcyclopropyl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide is O=C(/C=C/c1cnc(N[C@H]2C[C@@H]2c2ccccc2)c(Cl)c1)NOC1CCCCO1.
What is the InChIKey of (E)-3-[5-chloro-6-[[(1S,2R)-2-phenylcyclopropyl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide?
The InChIKey is DRVCXNDCPAAXJB-RGUYTFHCSA-N. The full InChI is InChI=1S/C22H24ClN3O3/c23-18-12-15(9-10-20(27)26-29-21-8-4-5-11-28-21)14-24-22(18)25-19-13-17(19)16-6-2-1-3-7-16/h1-3,6-7,9-10,12,14,17,19,21H,4-5,8,11,13H2,(H,24,25)(H,26,27)/b10-9+/t17-,19+,21?/m1/s1.
What are the key properties of (E)-3-[5-chloro-6-[[(1S,2R)-2-phenylcyclopropyl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide?
(E)-3-[5-chloro-6-[[(1S,2R)-2-phenylcyclopropyl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide has a molecular weight of 413.91 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-chloro-6-[[(1S,2R)-2-phenylcyclopropyl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide is sourced from PubChem (CID 87637094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).