(Z)-4-amino-N-[1,1-dicyclopropyl-3-[[5-(2-ethyl-5-methoxy-3-pyridinyl)-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-propan-2-yliminobut-3-enamide

C29H37FN6O3 — CID 171649326

IUPAC(Z)-4-amino-N-[1,1-dicyclopropyl-3-[[5-(2-ethyl-5-methoxy-3-pyridinyl)-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-propan-2-yliminobut-3-enamide
SMILESCCc1ncc(OC)cc1-c1ccc(NC(=O)C(NC(=O)C(/C=C\N)=N\C(C)C)C(C2CC2)C2CC2)nc1F
InChIInChI=1S/C29H37FN6O3/c1-5-22-21(14-19(39-4)15-32-22)20-10-11-24(34-27(20)30)35-29(38)26(25(17-6-7-17)18-8-9-18)36-28(37)23(12-13-31)33-16(2)3/h10-18,25-26H,5-9,31H2,1-4H3,(H,36,37)(H,34,35,38)/b13-12-,33-23-
InChIKeyJVCYUKJLMSJRDX-XLMGGMHJSA-N
MW536.65 g/mol
LogP4.03
Rot. Bonds12

About (Z)-4-amino-N-[1,1-dicyclopropyl-3-[[5-(2-ethyl-5-methoxy-3-pyridinyl)-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-propan-2-yliminobut-3-enamide

(Z)-4-amino-N-[1,1-dicyclopropyl-3-[[5-(2-ethyl-5-methoxy-3-pyridinyl)-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-propan-2-yliminobut-3-enamide (PubChem CID 171649326) has the molecular formula C29H37FN6O3 and a molecular weight of 536.65 g/mol. Its IUPAC name is (Z)-4-amino-N-[1,1-dicyclopropyl-3-[[5-(2-ethyl-5-methoxy-3-pyridinyl)-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-propan-2-yliminobut-3-enamide.

Molecular Properties

Compound Name(Z)-4-amino-N-[1,1-dicyclopropyl-3-[[5-(2-ethyl-5-methoxy-3-pyridinyl)-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-propan-2-yliminobut-3-enamide
PubChem CID171649326
Molecular FormulaC29H37FN6O3
Molecular Weight536.65 g/mol
Exact Mass536.29
IUPAC Name(Z)-4-amino-N-[1,1-dicyclopropyl-3-[[5-(2-ethyl-5-methoxy-3-pyridinyl)-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-propan-2-yliminobut-3-enamide
SMILESCCc1ncc(OC)cc1-c1ccc(NC(=O)C(NC(=O)C(/C=C\N)=N\C(C)C)C(C2CC2)C2CC2)nc1F
InChIInChI=1S/C29H37FN6O3/c1-5-22-21(14-19(39-4)15-32-22)20-10-11-24(34-27(20)30)35-29(38)26(25(17-6-7-17)18-8-9-18)36-28(37)23(12-13-31)33-16(2)3/h10-18,25-26H,5-9,31H2,1-4H3,(H,36,37)(H,34,35,38)/b13-12-,33-23-
InChIKeyJVCYUKJLMSJRDX-XLMGGMHJSA-N
XLogP4.03
TPSA131.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.65
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (Z)-4-amino-N-[1,1-dicyclopropyl-3-[[5-(2-ethyl-5-methoxy-3-pyridinyl)-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-propan-2-yliminobut-3-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-amino-N-[1,1-dicyclopropyl-3-[[5-(2-ethyl-5-methoxy-3-pyridinyl)-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-propan-2-yliminobut-3-enamide?
The IUPAC name of (Z)-4-amino-N-[1,1-dicyclopropyl-3-[[5-(2-ethyl-5-methoxy-3-pyridinyl)-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-propan-2-yliminobut-3-enamide (CID 171649326) is (Z)-4-amino-N-[1,1-dicyclopropyl-3-[[5-(2-ethyl-5-methoxy-3-pyridinyl)-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-propan-2-yliminobut-3-enamide.
What is the SMILES notation for (Z)-4-amino-N-[1,1-dicyclopropyl-3-[[5-(2-ethyl-5-methoxy-3-pyridinyl)-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-propan-2-yliminobut-3-enamide?
The canonical SMILES for (Z)-4-amino-N-[1,1-dicyclopropyl-3-[[5-(2-ethyl-5-methoxy-3-pyridinyl)-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-propan-2-yliminobut-3-enamide is CCc1ncc(OC)cc1-c1ccc(NC(=O)C(NC(=O)C(/C=C\N)=N\C(C)C)C(C2CC2)C2CC2)nc1F.
What is the InChIKey of (Z)-4-amino-N-[1,1-dicyclopropyl-3-[[5-(2-ethyl-5-methoxy-3-pyridinyl)-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-propan-2-yliminobut-3-enamide?
The InChIKey is JVCYUKJLMSJRDX-XLMGGMHJSA-N. The full InChI is InChI=1S/C29H37FN6O3/c1-5-22-21(14-19(39-4)15-32-22)20-10-11-24(34-27(20)30)35-29(38)26(25(17-6-7-17)18-8-9-18)36-28(37)23(12-13-31)33-16(2)3/h10-18,25-26H,5-9,31H2,1-4H3,(H,36,37)(H,34,35,38)/b13-12-,33-23-.
What are the key properties of (Z)-4-amino-N-[1,1-dicyclopropyl-3-[[5-(2-ethyl-5-methoxy-3-pyridinyl)-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-propan-2-yliminobut-3-enamide?
(Z)-4-amino-N-[1,1-dicyclopropyl-3-[[5-(2-ethyl-5-methoxy-3-pyridinyl)-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-propan-2-yliminobut-3-enamide has a molecular weight of 536.65 g/mol, XLogP of 4.03, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-amino-N-[1,1-dicyclopropyl-3-[[5-(2-ethyl-5-methoxy-3-pyridinyl)-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-propan-2-yliminobut-3-enamide is sourced from PubChem (CID 171649326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).