1-[(1R)-1-[4-(4-but-3-enoxyimidazo[2,1-f][1,2,4]triazin-2-yl)-5-methoxy-2-pyridinyl]ethyl]-3-(6,6-difluorohept-1-en-4-yl)-1-ethylurea

C27H35F2N7O3 — CID 163278331

IUPAC1-[(1R)-1-[4-(4-but-3-enoxyimidazo[2,1-f][1,2,4]triazin-2-yl)-5-methoxy-2-pyridinyl]ethyl]-3-(6,6-difluorohept-1-en-4-yl)-1-ethylurea
SMILESC=CCCOc1nc(-c2cc([C@@H](C)N(CC)C(=O)NC(CC=C)CC(C)(F)F)ncc2OC)nn2ccnc12
InChIInChI=1S/C27H35F2N7O3/c1-7-10-14-39-25-24-30-12-13-36(24)34-23(33-25)20-15-21(31-17-22(20)38-6)18(4)35(9-3)26(37)32-19(11-8-2)16-27(5,28)29/h7-8,12-13,15,17-19H,1-2,9-11,14,16H2,3-6H3,(H,32,37)/t18-,19?/m1/s1
InChIKeyGIEMYBFLIVEHAP-MRTLOADZSA-N
MW543.62 g/mol
LogP5.23
Rot. Bonds14

About 1-[(1R)-1-[4-(4-but-3-enoxyimidazo[2,1-f][1,2,4]triazin-2-yl)-5-methoxy-2-pyridinyl]ethyl]-3-(6,6-difluorohept-1-en-4-yl)-1-ethylurea

1-[(1R)-1-[4-(4-but-3-enoxyimidazo[2,1-f][1,2,4]triazin-2-yl)-5-methoxy-2-pyridinyl]ethyl]-3-(6,6-difluorohept-1-en-4-yl)-1-ethylurea (PubChem CID 163278331) has the molecular formula C27H35F2N7O3 and a molecular weight of 543.62 g/mol. Its IUPAC name is 1-[(1R)-1-[4-(4-but-3-enoxyimidazo[2,1-f][1,2,4]triazin-2-yl)-5-methoxy-2-pyridinyl]ethyl]-3-(6,6-difluorohept-1-en-4-yl)-1-ethylurea.

Molecular Properties

Compound Name1-[(1R)-1-[4-(4-but-3-enoxyimidazo[2,1-f][1,2,4]triazin-2-yl)-5-methoxy-2-pyridinyl]ethyl]-3-(6,6-difluorohept-1-en-4-yl)-1-ethylurea
PubChem CID163278331
Molecular FormulaC27H35F2N7O3
Molecular Weight543.62 g/mol
Exact Mass543.28
IUPAC Name1-[(1R)-1-[4-(4-but-3-enoxyimidazo[2,1-f][1,2,4]triazin-2-yl)-5-methoxy-2-pyridinyl]ethyl]-3-(6,6-difluorohept-1-en-4-yl)-1-ethylurea
SMILESC=CCCOc1nc(-c2cc([C@@H](C)N(CC)C(=O)NC(CC=C)CC(C)(F)F)ncc2OC)nn2ccnc12
InChIInChI=1S/C27H35F2N7O3/c1-7-10-14-39-25-24-30-12-13-36(24)34-23(33-25)20-15-21(31-17-22(20)38-6)18(4)35(9-3)26(37)32-19(11-8-2)16-27(5,28)29/h7-8,12-13,15,17-19H,1-2,9-11,14,16H2,3-6H3,(H,32,37)/t18-,19?/m1/s1
InChIKeyGIEMYBFLIVEHAP-MRTLOADZSA-N
XLogP5.23
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.62
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[4-(4-but-3-enoxyimidazo[2,1-f][1,2,4]triazin-2-yl)-5-methoxy-2-pyridinyl]ethyl]-3-(6,6-difluorohept-1-en-4-yl)-1-ethylurea?
The IUPAC name of 1-[(1R)-1-[4-(4-but-3-enoxyimidazo[2,1-f][1,2,4]triazin-2-yl)-5-methoxy-2-pyridinyl]ethyl]-3-(6,6-difluorohept-1-en-4-yl)-1-ethylurea (CID 163278331) is 1-[(1R)-1-[4-(4-but-3-enoxyimidazo[2,1-f][1,2,4]triazin-2-yl)-5-methoxy-2-pyridinyl]ethyl]-3-(6,6-difluorohept-1-en-4-yl)-1-ethylurea.
What is the SMILES notation for 1-[(1R)-1-[4-(4-but-3-enoxyimidazo[2,1-f][1,2,4]triazin-2-yl)-5-methoxy-2-pyridinyl]ethyl]-3-(6,6-difluorohept-1-en-4-yl)-1-ethylurea?
The canonical SMILES for 1-[(1R)-1-[4-(4-but-3-enoxyimidazo[2,1-f][1,2,4]triazin-2-yl)-5-methoxy-2-pyridinyl]ethyl]-3-(6,6-difluorohept-1-en-4-yl)-1-ethylurea is C=CCCOc1nc(-c2cc([C@@H](C)N(CC)C(=O)NC(CC=C)CC(C)(F)F)ncc2OC)nn2ccnc12.
What is the InChIKey of 1-[(1R)-1-[4-(4-but-3-enoxyimidazo[2,1-f][1,2,4]triazin-2-yl)-5-methoxy-2-pyridinyl]ethyl]-3-(6,6-difluorohept-1-en-4-yl)-1-ethylurea?
The InChIKey is GIEMYBFLIVEHAP-MRTLOADZSA-N. The full InChI is InChI=1S/C27H35F2N7O3/c1-7-10-14-39-25-24-30-12-13-36(24)34-23(33-25)20-15-21(31-17-22(20)38-6)18(4)35(9-3)26(37)32-19(11-8-2)16-27(5,28)29/h7-8,12-13,15,17-19H,1-2,9-11,14,16H2,3-6H3,(H,32,37)/t18-,19?/m1/s1.
What are the key properties of 1-[(1R)-1-[4-(4-but-3-enoxyimidazo[2,1-f][1,2,4]triazin-2-yl)-5-methoxy-2-pyridinyl]ethyl]-3-(6,6-difluorohept-1-en-4-yl)-1-ethylurea?
1-[(1R)-1-[4-(4-but-3-enoxyimidazo[2,1-f][1,2,4]triazin-2-yl)-5-methoxy-2-pyridinyl]ethyl]-3-(6,6-difluorohept-1-en-4-yl)-1-ethylurea has a molecular weight of 543.62 g/mol, XLogP of 5.23, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[4-(4-but-3-enoxyimidazo[2,1-f][1,2,4]triazin-2-yl)-5-methoxy-2-pyridinyl]ethyl]-3-(6,6-difluorohept-1-en-4-yl)-1-ethylurea is sourced from PubChem (CID 163278331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).